4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid

C12H12N2O4 — CID 4195955

IUPAC4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
SMILESCC(=NO)c1ccc(NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c1-8(14-18)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-7,18H,1H3,(H,13,15)(H,16,17)
InChIKeyHNEBHCLTULWJDW-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.46
Rot. Bonds4

About 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid

4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 4195955) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
PubChem CID4195955
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
SMILESCC(=NO)c1ccc(NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c1-8(14-18)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-7,18H,1H3,(H,13,15)(H,16,17)
InChIKeyHNEBHCLTULWJDW-UHFFFAOYSA-N
XLogP1.46
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-phenylurea
CID 24707277
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
(Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]-4-methylpent-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70490491
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 53407470
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
CID 11099271
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
CID 102267327

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid (CID 4195955) is 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid is CC(=NO)c1ccc(NC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is HNEBHCLTULWJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-8(14-18)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-7,18H,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid?
4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 4195955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).