2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride

C30H22Cl3N5O8 — CID 175674074

IUPAC2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride
SMILESCl.O=C(CNCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)Nc1cc(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C30H21Cl2N5O8.ClH/c31-24-7-3-1-5-21(24)29(40)17-11-18(13-20(12-17)37(44)45)34-27(38)15-33-16-28(39)35-26-10-9-19(36(42)43)14-23(26)30(41)22-6-2-4-8-25(22)32;/h1-14,33H,15-16H2,(H,34,38)(H,35,39);1H
InChIKeyWZIDMMQVUAESQT-UHFFFAOYSA-N
MW686.89 g/mol
LogP5.86
Rot. Bonds12

About 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride

2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride (PubChem CID 175674074) has the molecular formula C30H22Cl3N5O8 and a molecular weight of 686.89 g/mol. Its IUPAC name is 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride
PubChem CID175674074
Molecular FormulaC30H22Cl3N5O8
Molecular Weight686.89 g/mol
Exact Mass685.05
IUPAC Name2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride
SMILESCl.O=C(CNCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)Nc1cc(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C30H21Cl2N5O8.ClH/c31-24-7-3-1-5-21(24)29(40)17-11-18(13-20(12-17)37(44)45)34-27(38)15-33-16-28(39)35-26-10-9-19(36(42)43)14-23(26)30(41)22-6-2-4-8-25(22)32;/h1-14,33H,15-16H2,(H,34,38)(H,35,39);1H
InChIKeyWZIDMMQVUAESQT-UHFFFAOYSA-N
XLogP5.86
TPSA190.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
N-(2-benzoylphenyl)-2-(4-nitroanilino)acetamide
CID 9082146
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2,4-dinitrobenzamide
CID 23769969
2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate
CID 130356545
N-(2-chloro-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627699
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-methyl-5-nitrobenzamide
CID 86829368

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride?
The IUPAC name of 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride (CID 175674074) is 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride?
The canonical SMILES for 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride is Cl.O=C(CNCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)Nc1cc(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride?
The InChIKey is WZIDMMQVUAESQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N5O8.ClH/c31-24-7-3-1-5-21(24)29(40)17-11-18(13-20(12-17)37(44)45)34-27(38)15-33-16-28(39)35-26-10-9-19(36(42)43)14-23(26)30(41)22-6-2-4-8-25(22)32;/h1-14,33H,15-16H2,(H,34,38)(H,35,39);1H.
What are the key properties of 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride?
2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride has a molecular weight of 686.89 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride is sourced from PubChem (CID 175674074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).