4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile

C15H14N4O — CID 22142383

IUPAC4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile
SMILESCN(C)n1ccnc1/C=C/C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H14N4O/c1-18(2)19-10-9-17-15(19)8-7-14(20)13-5-3-12(11-16)4-6-13/h3-10H,1-2H3/b8-7+
InChIKeyPZMPIGOGGYYTGK-BQYQJAHWSA-N
MW266.30 g/mol
LogP1.85
Rot. Bonds4

About 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile

4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile (PubChem CID 22142383) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile
PubChem CID22142383
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile
SMILESCN(C)n1ccnc1/C=C/C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H14N4O/c1-18(2)19-10-9-17-15(19)8-7-14(20)13-5-3-12(11-16)4-6-13/h3-10H,1-2H3/b8-7+
InChIKeyPZMPIGOGGYYTGK-BQYQJAHWSA-N
XLogP1.85
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile (CID 22142383) is 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile is CN(C)n1ccnc1/C=C/C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile?
The InChIKey is PZMPIGOGGYYTGK-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14N4O/c1-18(2)19-10-9-17-15(19)8-7-14(20)13-5-3-12(11-16)4-6-13/h3-10H,1-2H3/b8-7+.
What are the key properties of 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile?
4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile has a molecular weight of 266.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-(dimethylamino)imidazol-2-yl]prop-2-enoyl]benzonitrile is sourced from PubChem (CID 22142383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).