4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile

C14H13N3O — CID 139898426

IUPAC4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
SMILESCC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O/c1-11(18)6-14-8-16-10-17(14)9-13-4-2-12(7-15)3-5-13/h2-5,8,10H,6,9H2,1H3
InChIKeyPQSUXXMKNUKISK-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.93
Rot. Bonds4

About 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile

4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 139898426) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID139898426
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
SMILESCC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O/c1-11(18)6-14-8-16-10-17(14)9-13-4-2-12(7-15)3-5-13/h2-5,8,10H,6,9H2,1H3
InChIKeyPQSUXXMKNUKISK-UHFFFAOYSA-N
XLogP1.93
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile (CID 139898426) is 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile is CC(=O)Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is PQSUXXMKNUKISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-11(18)6-14-8-16-10-17(14)9-13-4-2-12(7-15)3-5-13/h2-5,8,10H,6,9H2,1H3.
What are the key properties of 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile?
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 239.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 139898426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).