2-anilino-3-(4-nitrophenyl)prop-2-enoic acid

C15H12N2O4 — CID 151541425

IUPAC2-anilino-3-(4-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C15H12N2O4/c18-15(19)14(16-12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)17(20)21/h1-10,16H,(H,18,19)
InChIKeyPYOCVEMJLDOEAF-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.13
Rot. Bonds5

About 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid

2-anilino-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 151541425) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-anilino-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID151541425
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-anilino-3-(4-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C15H12N2O4/c18-15(19)14(16-12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)17(20)21/h1-10,16H,(H,18,19)
InChIKeyPYOCVEMJLDOEAF-UHFFFAOYSA-N
XLogP3.13
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.13
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

N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1336158
N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 1118828
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188644
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188504
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid (CID 151541425) is 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid is O=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)Nc1ccccc1.
What is the InChIKey of 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is PYOCVEMJLDOEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-15(19)14(16-12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)17(20)21/h1-10,16H,(H,18,19).
What are the key properties of 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid?
2-anilino-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 284.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 151541425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).