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

C17H13ClN2O5 — CID 23292190

IUPAC5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H13ClN2O5/c1-10(7-11-3-2-4-13(8-11)20(24)25)16(21)19-15-6-5-12(18)9-14(15)17(22)23/h2-9H,1H3,(H,19,21)(H,22,23)/b10-7+
InChIKeyNVAMMYUDSIUNGR-JXMROGBWSA-N
MW360.75 g/mol
LogP3.99
Rot. Bonds5

About 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid

5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 23292190) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID23292190
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H13ClN2O5/c1-10(7-11-3-2-4-13(8-11)20(24)25)16(21)19-15-6-5-12(18)9-14(15)17(22)23/h2-9H,1H3,(H,19,21)(H,22,23)/b10-7+
InChIKeyNVAMMYUDSIUNGR-JXMROGBWSA-N
XLogP3.99
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.99
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 5-chloro-2-[[(E)-2-methyl-3-(3-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-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
(Z)-2-acetamido-N-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285820
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2276931
5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497332
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
(E)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2269158
(Z)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1334103
2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
CID 46497221
2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16778187
5-chloro-2-(methylamino)-N-(3-nitrophenyl)benzamide
CID 62166987
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-N-(5-chloro-2-methylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 6261301

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 23292190) is 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid is C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is NVAMMYUDSIUNGR-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c1-10(7-11-3-2-4-13(8-11)20(24)25)16(21)19-15-6-5-12(18)9-14(15)17(22)23/h2-9H,1H3,(H,19,21)(H,22,23)/b10-7+.
What are the key properties of 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 360.75 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).