(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid

C13H12N2O3 — CID 54875290

IUPAC(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
SMILESCN(Cc1ccc(C#N)cc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H12N2O3/c1-15(12(16)6-7-13(17)18)9-11-4-2-10(8-14)3-5-11/h2-7H,9H2,1H3,(H,17,18)/b7-6+
InChIKeyABTDLNRDPOFMJB-VOTSOKGWSA-N
MW244.25 g/mol
LogP1.16
Rot. Bonds4

About (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid (PubChem CID 54875290) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
PubChem CID54875290
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
SMILESCN(Cc1ccc(C#N)cc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H12N2O3/c1-15(12(16)6-7-13(17)18)9-11-4-2-10(8-14)3-5-11/h2-7H,9H2,1H3,(H,17,18)/b7-6+
InChIKeyABTDLNRDPOFMJB-VOTSOKGWSA-N
XLogP1.16
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
CID 79285400
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
CID 23519941
2-(4-cyanophenoxy)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 7535470
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)-N-methylacetamide
CID 39858894
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39859716
N-[(4-cyanophenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 39858491
N-[(4-cyanophenyl)methyl]-N-methyl-2-piperazin-1-ylacetamide
CID 60940005

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid (CID 54875290) is (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid is CN(Cc1ccc(C#N)cc1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is ABTDLNRDPOFMJB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-15(12(16)6-7-13(17)18)9-11-4-2-10(8-14)3-5-11/h2-7H,9H2,1H3,(H,17,18)/b7-6+.
What are the key properties of (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).