bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline

C93H88I2N12O18 — CID 160739862

IUPACbis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline
SMILESCOC(=O)c1cc(C#N)ccc1I.COC(=O)c1ccccc1I.COC(=O)c1ccccc1Nc1ccc(C)cc1N.COC(=O)c1ccccc1Nc1ccc(C)cc1N.COC(=O)c1ccccc1Nc1ccc(C)cc1Nc1ccc(C#N)cc1C(=O)OC.COC(=O)c1ccccc1Nc1ccc(C)cc1[N+](=O)[O-].Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O4.C15H14N2O4.2C15H16N2O2.C9H6INO2.C8H7IO2.C7H8N2O2/c1-15-8-10-21(26-19-7-5-4-6-17(19)23(28)30-2)22(12-15)27-20-11-9-16(14-25)13-18(20)24(29)31-3;1-10-7-8-13(14(9-10)17(19)20)16-12-6-4-3-5-11(12)15(18)21-2;2*1-10-7-8-14(12(16)9-10)17-13-6-4-3-5-11(13)15(18)19-2;1-13-9(12)7-4-6(5-11)2-3-8(7)10;1-11-8(10)6-4-2-3-5-7(6)9;1-5-2-3-6(8)7(4-5)9(10)11/h4-13,26-27H,1-3H3;3-9,16H,1-2H3;2*3-9,17H,16H2,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,8H2,1H3
InChIKeyRVKVWVYXBPNFRV-UHFFFAOYSA-N
MW1915.60 g/mol
LogP20.09
Rot. Bonds19

About bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline

bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline (PubChem CID 160739862) has the molecular formula C93H88I2N12O18 and a molecular weight of 1915.60 g/mol. Its IUPAC name is bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline.

Molecular Properties

Compound Namebis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline
PubChem CID160739862
Molecular FormulaC93H88I2N12O18
Molecular Weight1915.60 g/mol
Exact Mass1914.44
IUPAC Namebis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline
SMILESCOC(=O)c1cc(C#N)ccc1I.COC(=O)c1ccccc1I.COC(=O)c1ccccc1Nc1ccc(C)cc1N.COC(=O)c1ccccc1Nc1ccc(C)cc1N.COC(=O)c1ccccc1Nc1ccc(C)cc1Nc1ccc(C#N)cc1C(=O)OC.COC(=O)c1ccccc1Nc1ccc(C)cc1[N+](=O)[O-].Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O4.C15H14N2O4.2C15H16N2O2.C9H6INO2.C8H7IO2.C7H8N2O2/c1-15-8-10-21(26-19-7-5-4-6-17(19)23(28)30-2)22(12-15)27-20-11-9-16(14-25)13-18(20)24(29)31-3;1-10-7-8-13(14(9-10)17(19)20)16-12-6-4-3-5-11(12)15(18)21-2;2*1-10-7-8-14(12(16)9-10)17-13-6-4-3-5-11(13)15(18)19-2;1-13-9(12)7-4-6(5-11)2-3-8(7)10;1-11-8(10)6-4-2-3-5-7(6)9;1-5-2-3-6(8)7(4-5)9(10)11/h4-13,26-27H,1-3H3;3-9,16H,1-2H3;2*3-9,17H,16H2,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,8H2,1H3
InChIKeyRVKVWVYXBPNFRV-UHFFFAOYSA-N
XLogP20.09
TPSA456.17 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001915.60
LogP ≤ 520.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline with MolForge

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Related Compounds

methyl 2-(2-amino-4-cyanoanilino)benzoate
CID 82487262
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate
CID 158531332
4-methyl-1-N-(2-nitrophenyl)benzene-1,2-diamine
CID 89316368
4-cyano-2-fluoro-N-(4-methyl-2-nitrophenyl)benzamide
CID 17102128
4-amino-3-nitrobenzonitrile
CID 595901
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41432212
2-(3-cyanophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
CID 4789629
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate
CID 78904302

Frequently Asked Questions

What is the IUPAC name of bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline?
The IUPAC name of bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline (CID 160739862) is bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline.
What is the SMILES notation for bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline?
The canonical SMILES for bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline is COC(=O)c1cc(C#N)ccc1I.COC(=O)c1ccccc1I.COC(=O)c1ccccc1Nc1ccc(C)cc1N.COC(=O)c1ccccc1Nc1ccc(C)cc1N.COC(=O)c1ccccc1Nc1ccc(C)cc1Nc1ccc(C#N)cc1C(=O)OC.COC(=O)c1ccccc1Nc1ccc(C)cc1[N+](=O)[O-].Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline?
The InChIKey is RVKVWVYXBPNFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4.C15H14N2O4.2C15H16N2O2.C9H6INO2.C8H7IO2.C7H8N2O2/c1-15-8-10-21(26-19-7-5-4-6-17(19)23(28)30-2)22(12-15)27-20-11-9-16(14-25)13-18(20)24(29)31-3;1-10-7-8-13(14(9-10)17(19)20)16-12-6-4-3-5-11(12)15(18)21-2;2*1-10-7-8-14(12(16)9-10)17-13-6-4-3-5-11(13)15(18)19-2;1-13-9(12)7-4-6(5-11)2-3-8(7)10;1-11-8(10)6-4-2-3-5-7(6)9;1-5-2-3-6(8)7(4-5)9(10)11/h4-13,26-27H,1-3H3;3-9,16H,1-2H3;2*3-9,17H,16H2,1-2H3;2-4H,1H3;2-5H,1H3;2-4H,8H2,1H3.
What are the key properties of bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline?
bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline has a molecular weight of 1915.60 g/mol, XLogP of 20.09, 19 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline is sourced from PubChem (CID 160739862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).