3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride

C14H11ClN2O5 — CID 67278750

IUPAC3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10N2O5.ClH/c17-13(9-3-2-6-12(8-9)16(20)21)15-11-5-1-4-10(7-11)14(18)19;/h1-8H,(H,15,17)(H,18,19);1H
InChIKeyMDXOIPTTWGJNHY-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.97
Rot. Bonds4

About 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride

3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride (PubChem CID 67278750) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
PubChem CID67278750
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Name3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H10N2O5.ClH/c17-13(9-3-2-6-12(8-9)16(20)21)15-11-5-1-4-10(7-11)14(18)19;/h1-8H,(H,15,17)(H,18,19);1H
InChIKeyMDXOIPTTWGJNHY-UHFFFAOYSA-N
XLogP2.97
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.97
H-Bond Donors ≤ 52
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

3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
4-[(3-nitrobenzoyl)amino]pyridine-2-carboxylic acid
CID 63651069
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 28639375
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride (CID 67278750) is 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride?
The InChIKey is MDXOIPTTWGJNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5.ClH/c17-13(9-3-2-6-12(8-9)16(20)21)15-11-5-1-4-10(7-11)14(18)19;/h1-8H,(H,15,17)(H,18,19);1H.
What are the key properties of 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride?
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride has a molecular weight of 322.70 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 67278750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).