3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid

C17H12N4O5 — CID 108852863

IUPAC3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O5/c18-9-12(10-19-14-3-1-2-11(8-14)17(23)24)16(22)20-13-4-6-15(7-5-13)21(25)26/h1-8,10,19H,(H,20,22)(H,23,24)/b12-10-
InChIKeyHPEGWVFKUMZBTP-BENRWUELSA-N
MW352.31 g/mol
LogP2.75
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108852863) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108852863
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Name3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O5/c18-9-12(10-19-14-3-1-2-11(8-14)17(23)24)16(22)20-13-4-6-15(7-5-13)21(25)26/h1-8,10,19H,(H,20,22)(H,23,24)/b12-10-
InChIKeyHPEGWVFKUMZBTP-BENRWUELSA-N
XLogP2.75
TPSA145.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853155
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108842806
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816209
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid (CID 108852863) is 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid is N#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is HPEGWVFKUMZBTP-BENRWUELSA-N. The full InChI is InChI=1S/C17H12N4O5/c18-9-12(10-19-14-3-1-2-11(8-14)17(23)24)16(22)20-13-4-6-15(7-5-13)21(25)26/h1-8,10,19H,(H,20,22)(H,23,24)/b12-10-.
What are the key properties of 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 352.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108852863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).