(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid

C12H11NO4 — CID 6364927

IUPAC(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
SMILESCC(=O)c1ccccc1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H11NO4/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-7-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)/b7-6-
InChIKeySXYNMBWDMPJRKN-SREVYHEPSA-N
MW233.22 g/mol
LogP1.47
Rot. Bonds4

About (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid

(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid (PubChem CID 6364927) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
PubChem CID6364927
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
SMILESCC(=O)c1ccccc1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H11NO4/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-7-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)/b7-6-
InChIKeySXYNMBWDMPJRKN-SREVYHEPSA-N
XLogP1.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid
CID 851884
3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
CID 54868437
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17151177
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid
CID 4929672
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid (CID 6364927) is (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid is CC(=O)c1ccccc1NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid?
The InChIKey is SXYNMBWDMPJRKN-SREVYHEPSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-7-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)/b7-6-.
What are the key properties of (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6364927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).