2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile

C19H25Br2N5O3 — CID 73295641

IUPAC2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
SMILESCC(C)N1CCN(C(=O)c2cc(N(CCBr)CCBr)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25Br2N5O3/c1-14(2)23-7-9-25(10-8-23)19(27)16-12-17(24(5-3-20)6-4-21)15(13-22)11-18(16)26(28)29/h11-12,14H,3-10H2,1-2H3
InChIKeyPRSLHECETRJCLZ-UHFFFAOYSA-N
MW531.25 g/mol
LogP3.23
Rot. Bonds8

About 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile

2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile (PubChem CID 73295641) has the molecular formula C19H25Br2N5O3 and a molecular weight of 531.25 g/mol. Its IUPAC name is 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
PubChem CID73295641
Molecular FormulaC19H25Br2N5O3
Molecular Weight531.25 g/mol
Exact Mass529.03
IUPAC Name2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
SMILESCC(C)N1CCN(C(=O)c2cc(N(CCBr)CCBr)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25Br2N5O3/c1-14(2)23-7-9-25(10-8-23)19(27)16-12-17(24(5-3-20)6-4-21)15(13-22)11-18(16)26(28)29/h11-12,14H,3-10H2,1-2H3
InChIKeyPRSLHECETRJCLZ-UHFFFAOYSA-N
XLogP3.23
TPSA93.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039257
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 90044291
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 80661927
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
(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 133458447
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile (CID 73295641) is 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile is CC(C)N1CCN(C(=O)c2cc(N(CCBr)CCBr)c(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
The InChIKey is PRSLHECETRJCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Br2N5O3/c1-14(2)23-7-9-25(10-8-23)19(27)16-12-17(24(5-3-20)6-4-21)15(13-22)11-18(16)26(28)29/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile?
2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile has a molecular weight of 531.25 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 73295641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).