4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C16H11ClN2O5 — CID 23292141

IUPAC4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H11ClN2O5/c17-11-6-7-12(16(21)22)13(9-11)18-15(20)8-5-10-3-1-2-4-14(10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b8-5+
InChIKeySCZMDVYXOOFNSD-VMPITWQZSA-N
MW346.73 g/mol
LogP3.60
Rot. Bonds5

About 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid

4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 23292141) has the molecular formula C16H11ClN2O5 and a molecular weight of 346.73 g/mol. Its IUPAC name is 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID23292141
Molecular FormulaC16H11ClN2O5
Molecular Weight346.73 g/mol
Exact Mass346.04
IUPAC Name4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H11ClN2O5/c17-11-6-7-12(16(21)22)13(9-11)18-15(20)8-5-10-3-1-2-4-14(10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b8-5+
InChIKeySCZMDVYXOOFNSD-VMPITWQZSA-N
XLogP3.60
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406
4-chloro-2-[(2-nitrobenzoyl)amino]benzoic acid
CID 45436116
(E)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
N-(2-chloro-4-nitrophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 3364955
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6014839
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 23292141) is 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is SCZMDVYXOOFNSD-VMPITWQZSA-N. The full InChI is InChI=1S/C16H11ClN2O5/c17-11-6-7-12(16(21)22)13(9-11)18-15(20)8-5-10-3-1-2-4-14(10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b8-5+.
What are the key properties of 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 346.73 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).