2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate

C90H106Br9N23O26S — CID 157098789

IUPAC2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCBr)CC1.CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCOS(C)(=O)=O)CC1.CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCBr)CC1.N#Cc1cccc2c1CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)C2.O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)N1CCc2ccccc2C1
InChIInChI=1S/C21H19Br2N5O5.C20H20Br2N4O5.C17H24BrN5O8S.C16H21Br2N5O5.C16H22Br2N4O3/c22-5-8-25(9-6-23)20-18(10-16(27(30)31)11-19(20)28(32)33)21(29)26-7-4-17-14(12-24)2-1-3-15(17)13-26;21-6-9-23(10-7-22)19-17(11-16(25(28)29)12-18(19)26(30)31)20(27)24-8-5-14-3-1-2-4-15(14)13-24;1-19-5-7-21(8-6-19)17(24)14-11-13(22(25)26)12-15(23(27)28)16(14)20(4-3-18)9-10-31-32(2,29)30;1-19-6-8-21(9-7-19)16(24)13-10-12(22(25)26)11-14(23(27)28)15(13)20(4-2-17)5-3-18;1-19-8-10-21(11-9-19)16(23)14-12-13(22(24)25)2-3-15(14)20(6-4-17)7-5-18/h1-3,10-11H,4-9,13H2;1-4,11-12H,5-10,13H2;11-12H,3-10H2,1-2H3;10-11H,2-9H2,1H3;2-3,12H,4-11H2,1H3
InChIKeyAFNCLKGWRVKKBS-UHFFFAOYSA-N
MW2677.18 g/mol
LogP14.60
Rot. Bonds41

About 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate

2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate (PubChem CID 157098789) has the molecular formula C90H106Br9N23O26S and a molecular weight of 2677.18 g/mol. Its IUPAC name is 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate
PubChem CID157098789
Molecular FormulaC90H106Br9N23O26S
Molecular Weight2677.18 g/mol
Exact Mass2667.01
IUPAC Name2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCBr)CC1.CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCOS(C)(=O)=O)CC1.CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCBr)CC1.N#Cc1cccc2c1CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)C2.O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)N1CCc2ccccc2C1
InChIInChI=1S/C21H19Br2N5O5.C20H20Br2N4O5.C17H24BrN5O8S.C16H21Br2N5O5.C16H22Br2N4O3/c22-5-8-25(9-6-23)20-18(10-16(27(30)31)11-19(20)28(32)33)21(29)26-7-4-17-14(12-24)2-1-3-15(17)13-26;21-6-9-23(10-7-22)19-17(11-16(25(28)29)12-18(19)26(30)31)20(27)24-8-5-14-3-1-2-4-15(14)13-24;1-19-5-7-21(8-6-19)17(24)14-11-13(22(25)26)12-15(23(27)28)16(14)20(4-3-18)9-10-31-32(2,29)30;1-19-6-8-21(9-7-19)16(24)13-10-12(22(25)26)11-14(23(27)28)15(13)20(4-2-17)5-3-18;1-19-8-10-21(11-9-19)16(23)14-12-13(22(24)25)2-3-15(14)20(6-4-17)7-5-18/h1-3,10-11H,4-9,13H2;1-4,11-12H,5-10,13H2;11-12H,3-10H2,1-2H3;10-11H,2-9H2,1H3;2-3,12H,4-11H2,1H3
InChIKeyAFNCLKGWRVKKBS-UHFFFAOYSA-N
XLogP14.60
TPSA582.89 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds41
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002677.18
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate with MolForge

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Related Compounds

2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate
CID 158338677
2-[2-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-[(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 158338676
2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(7,8-dihydro-5H-1,6-naphthyridin-6-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4-nitroanilino]ethyl methanesulfonate
CID 157211566
2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 118461006
2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate (CID 157098789) is 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate is CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCBr)CC1.CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2N(CCBr)CCOS(C)(=O)=O)CC1.CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N(CCBr)CCBr)CC1.N#Cc1cccc2c1CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)C2.O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The InChIKey is AFNCLKGWRVKKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2N5O5.C20H20Br2N4O5.C17H24BrN5O8S.C16H21Br2N5O5.C16H22Br2N4O3/c22-5-8-25(9-6-23)20-18(10-16(27(30)31)11-19(20)28(32)33)21(29)26-7-4-17-14(12-24)2-1-3-15(17)13-26;21-6-9-23(10-7-22)19-17(11-16(25(28)29)12-18(19)26(30)31)20(27)24-8-5-14-3-1-2-4-15(14)13-24;1-19-5-7-21(8-6-19)17(24)14-11-13(22(25)26)12-15(23(27)28)16(14)20(4-3-18)9-10-31-32(2,29)30;1-19-6-8-21(9-7-19)16(24)13-10-12(22(25)26)11-14(23(27)28)15(13)20(4-2-17)5-3-18;1-19-8-10-21(11-9-19)16(23)14-12-13(22(24)25)2-3-15(14)20(6-4-17)7-5-18/h1-3,10-11H,4-9,13H2;1-4,11-12H,5-10,13H2;11-12H,3-10H2,1-2H3;10-11H,2-9H2,1H3;2-3,12H,4-11H2,1H3.
What are the key properties of 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate?
2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate has a molecular weight of 2677.18 g/mol, XLogP of 14.60, 41 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 157098789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).