methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate

C15H10ClN3O7 — CID 4633777

IUPACmethyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H10ClN3O7/c1-26-15(21)8-2-4-10(5-3-8)17-14(20)9-6-11(18(22)23)13(16)12(7-9)19(24)25/h2-7H,1H3,(H,17,20)
InChIKeyOKROAKIGLOWDCP-UHFFFAOYSA-N
MW379.71 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate

methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate (PubChem CID 4633777) has the molecular formula C15H10ClN3O7 and a molecular weight of 379.71 g/mol. Its IUPAC name is methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
PubChem CID4633777
Molecular FormulaC15H10ClN3O7
Molecular Weight379.71 g/mol
Exact Mass379.02
IUPAC Namemethyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H10ClN3O7/c1-26-15(21)8-2-4-10(5-3-8)17-14(20)9-6-11(18(22)23)13(16)12(7-9)19(24)25/h2-7H,1H3,(H,17,20)
InChIKeyOKROAKIGLOWDCP-UHFFFAOYSA-N
XLogP3.20
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 19174873
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate
CID 135408117
N-(4-chlorophenyl)-4-(dimethylamino)-3,5-dinitrobenzamide
CID 155559598
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate (CID 4633777) is methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate?
The InChIKey is OKROAKIGLOWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O7/c1-26-15(21)8-2-4-10(5-3-8)17-14(20)9-6-11(18(22)23)13(16)12(7-9)19(24)25/h2-7H,1H3,(H,17,20).
What are the key properties of methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate?
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate has a molecular weight of 379.71 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate is sourced from PubChem (CID 4633777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).