(E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide

C13H10N4O — CID 52938385

IUPAC(E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(-n2ccnc2)c1)C(N)=O
InChIInChI=1S/C13H10N4O/c14-8-11(13(15)18)6-10-2-1-3-12(7-10)17-5-4-16-9-17/h1-7,9H,(H2,15,18)/b11-6+
InChIKeyOTCDCUXYEZOKGZ-IZZDOVSWSA-N
MW238.25 g/mol
LogP1.26
Rot. Bonds3

About (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide

(E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide (PubChem CID 52938385) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide
PubChem CID52938385
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name(E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(-n2ccnc2)c1)C(N)=O
InChIInChI=1S/C13H10N4O/c14-8-11(13(15)18)6-10-2-1-3-12(7-10)17-5-4-16-9-17/h1-7,9H,(H2,15,18)/b11-6+
InChIKeyOTCDCUXYEZOKGZ-IZZDOVSWSA-N
XLogP1.26
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 56840682
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803
1-(3-imidazol-1-ylphenyl)propan-2-one
CID 82607597
methyl 2-hydroxy-2-(3-imidazol-1-ylphenyl)acetate
CID 117335974
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
3-(4-imidazol-1-ylphenyl)prop-2-enenitrile
CID 76913866
4-imidazol-1-yl-2-methylbenzamide
CID 81276047
1-[3-[2-(3-imidazol-1-ylphenyl)ethenyl]phenyl]benzimidazole
CID 123638646
2-amino-N-(3-imidazol-1-ylphenyl)-3-methylbutanamide
CID 43701216

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide (CID 52938385) is (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide is N#C/C(=C\c1cccc(-n2ccnc2)c1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide?
The InChIKey is OTCDCUXYEZOKGZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H10N4O/c14-8-11(13(15)18)6-10-2-1-3-12(7-10)17-5-4-16-9-17/h1-7,9H,(H2,15,18)/b11-6+.
What are the key properties of (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide has a molecular weight of 238.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-imidazol-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 52938385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).