2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate

C14H7Cl2N2O5- — CID 7386526

IUPAC2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl2N2O5/c15-11-4-1-7(5-12(11)16)17-13(19)10-6-8(18(22)23)2-3-9(10)14(20)21/h1-6H,(H,17,19)(H,20,21)/p-1
InChIKeyWJIGJWURNOBATK-UHFFFAOYSA-M
MW354.13 g/mol
LogP2.52
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate

2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate (PubChem CID 7386526) has the molecular formula C14H7Cl2N2O5- and a molecular weight of 354.13 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
PubChem CID7386526
Molecular FormulaC14H7Cl2N2O5-
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H8Cl2N2O5/c15-11-4-1-7(5-12(11)16)17-13(19)10-6-8(18(22)23)2-3-9(10)14(20)21/h1-6H,(H,17,19)(H,20,21)/p-1
InChIKeyWJIGJWURNOBATK-UHFFFAOYSA-M
XLogP2.52
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(3,4-dichlorophenyl)carbamoyl]benzoate
CID 5106258
2-chloro-5-[(4-nitrobenzoyl)amino]benzoate
CID 7473349
2-chloro-4-[[2-(dimethylamino)-5-nitrobenzoyl]amino]benzamide
CID 55611030
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
2-chloro-N-(6-fluoro-3-pyridinyl)-5-nitrobenzamide
CID 103793429
N-(3-chloro-4-hydroxyphenyl)-2-methyl-5-nitrobenzamide
CID 63936506
N-(3-chloro-4-hydroxyphenyl)-2-fluoro-4-nitrobenzamide
CID 63948000
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
N-(3-chloro-4-fluorophenyl)-2,4-dinitrobenzamide
CID 2852992
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
CID 126380677

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate (CID 7386526) is 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate is O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate?
The InChIKey is WJIGJWURNOBATK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8Cl2N2O5/c15-11-4-1-7(5-12(11)16)17-13(19)10-6-8(18(22)23)2-3-9(10)14(20)21/h1-6H,(H,17,19)(H,20,21)/p-1.
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate?
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate has a molecular weight of 354.13 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate is sourced from PubChem (CID 7386526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).