2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid

C14H10ClN3O5 — CID 16778187

IUPAC2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H10ClN3O5/c15-8-2-1-3-9(6-8)16-14(21)17-12-5-4-10(18(22)23)7-11(12)13(19)20/h1-7H,(H,19,20)(H2,16,17,21)
InChIKeyCLKXSSQUALEAPX-UHFFFAOYSA-N
MW335.70 g/mol
LogP3.59
Rot. Bonds4

About 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid

2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid (PubChem CID 16778187) has the molecular formula C14H10ClN3O5 and a molecular weight of 335.70 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
PubChem CID16778187
Molecular FormulaC14H10ClN3O5
Molecular Weight335.70 g/mol
Exact Mass335.03
IUPAC Name2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H10ClN3O5/c15-8-2-1-3-9(6-8)16-14(21)17-12-5-4-10(18(22)23)7-11(12)13(19)20/h1-7H,(H,19,20)(H2,16,17,21)
InChIKeyCLKXSSQUALEAPX-UHFFFAOYSA-N
XLogP3.59
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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CID 19187569
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2-(2-methylpropanoylamino)-5-nitrobenzoic acid
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2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
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2,4-dichloro-5-[(3-chlorophenyl)carbamoylamino]benzoic acid
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2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
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2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
CID 126380677
5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
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2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
5-chloro-2-(methylamino)-N-(3-nitrophenyl)benzamide
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1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid (CID 16778187) is 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid is O=C(Nc1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid?
The InChIKey is CLKXSSQUALEAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O5/c15-8-2-1-3-9(6-8)16-14(21)17-12-5-4-10(18(22)23)7-11(12)13(19)20/h1-7H,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid?
2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid has a molecular weight of 335.70 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 16778187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).