(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C13H12N2O3 — CID 63267169

IUPAC(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H12N2O3/c1-8(9(2)13(17)18)12(16)15-11-5-3-4-10(6-11)7-14/h3-6H,1-2H3,(H,15,16)(H,17,18)/b9-8-
InChIKeySQTQGJBCCAEFED-HJWRWDBZSA-N
MW244.25 g/mol
LogP1.92
Rot. Bonds3

About (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 63267169) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID63267169
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H12N2O3/c1-8(9(2)13(17)18)12(16)15-11-5-3-4-10(6-11)7-14/h3-6H,1-2H3,(H,15,16)(H,17,18)/b9-8-
InChIKeySQTQGJBCCAEFED-HJWRWDBZSA-N
XLogP1.92
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.92
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

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N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
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S-methyl N-(3-cyanophenyl)carbamothioate
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3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
N'-(3-cyanophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 108986817
N'-(3-cyanophenyl)acetohydrazide
CID 131038876
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
N-(3-cyanophenyl)but-2-enamide
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1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 63267169) is (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is SQTQGJBCCAEFED-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8(9(2)13(17)18)12(16)15-11-5-3-4-10(6-11)7-14/h3-6H,1-2H3,(H,15,16)(H,17,18)/b9-8-.
What are the key properties of (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 63267169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).