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

C16H11ClN2O5 — CID 23292089

IUPAC4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H11ClN2O5/c17-12-7-5-11(16(21)22)9-13(12)18-15(20)8-6-10-3-1-2-4-14(10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b8-6+
InChIKeyAEMHTPUVOSPFSE-SOFGYWHQSA-N
MW346.73 g/mol
LogP3.60
Rot. Bonds5

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

4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 23292089) has the molecular formula C16H11ClN2O5 and a molecular weight of 346.73 g/mol. Its IUPAC name is 4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID23292089
Molecular FormulaC16H11ClN2O5
Molecular Weight346.73 g/mol
Exact Mass346.04
IUPAC Name4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H11ClN2O5/c17-12-7-5-11(16(21)22)9-13(12)18-15(20)8-6-10-3-1-2-4-14(10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b8-6+
InChIKeyAEMHTPUVOSPFSE-SOFGYWHQSA-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'}

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Related Compounds

4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292132
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
N-(2-chloro-4-nitrophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 3364955
(E)-N-[2-(2-chlorophenoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 16568447
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212
methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 38236759
(E)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6014839
(E)-3-(2-nitrophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 26881562
4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 2939970

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 23292089) is 4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is AEMHTPUVOSPFSE-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H11ClN2O5/c17-12-7-5-11(16(21)22)9-13(12)18-15(20)8-6-10-3-1-2-4-14(10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b8-6+.
What are the key properties of 4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
4-chloro-3-[[(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-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).