2-aminobenzoic acid;4-nitrobenzoyl chloride

C14H11ClN2O5 — CID 174961509

IUPAC2-aminobenzoic acid;4-nitrobenzoyl chloride
SMILESNc1ccccc1C(=O)O.O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4ClNO3.C7H7NO2/c8-7(10)5-1-3-6(4-2-5)9(11)12;8-6-4-2-1-3-5(6)7(9)10/h1-4H;1-4H,8H2,(H,9,10)
InChIKeyISCRRGBRKRPOMT-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.94
Rot. Bonds3

About 2-aminobenzoic acid;4-nitrobenzoyl chloride

2-aminobenzoic acid;4-nitrobenzoyl chloride (PubChem CID 174961509) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is 2-aminobenzoic acid;4-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-aminobenzoic acid;4-nitrobenzoyl chloride
PubChem CID174961509
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Name2-aminobenzoic acid;4-nitrobenzoyl chloride
SMILESNc1ccccc1C(=O)O.O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4ClNO3.C7H7NO2/c8-7(10)5-1-3-6(4-2-5)9(11)12;8-6-4-2-1-3-5(6)7(9)10/h1-4H;1-4H,8H2,(H,9,10)
InChIKeyISCRRGBRKRPOMT-UHFFFAOYSA-N
XLogP2.94
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminobenzoic acid;hydrate
CID 70144361
2,4-dinitroaniline;4-nitrobenzoyl chloride
CID 161258688
2-aminobenzoic acid;azane
CID 21425790
CID 172796646
CID 172796646
2-amino-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 796032
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
cesium;hydride;4-nitrobenzoic acid
CID 174438488
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
carbonic acid;nitrobenzene
CID 68662598

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;4-nitrobenzoyl chloride?
The IUPAC name of 2-aminobenzoic acid;4-nitrobenzoyl chloride (CID 174961509) is 2-aminobenzoic acid;4-nitrobenzoyl chloride.
What is the SMILES notation for 2-aminobenzoic acid;4-nitrobenzoyl chloride?
The canonical SMILES for 2-aminobenzoic acid;4-nitrobenzoyl chloride is Nc1ccccc1C(=O)O.O=C(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-aminobenzoic acid;4-nitrobenzoyl chloride?
The InChIKey is ISCRRGBRKRPOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO3.C7H7NO2/c8-7(10)5-1-3-6(4-2-5)9(11)12;8-6-4-2-1-3-5(6)7(9)10/h1-4H;1-4H,8H2,(H,9,10).
What are the key properties of 2-aminobenzoic acid;4-nitrobenzoyl chloride?
2-aminobenzoic acid;4-nitrobenzoyl chloride has a molecular weight of 322.70 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;4-nitrobenzoyl chloride is sourced from PubChem (CID 174961509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).