4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile

C16H15N3O — CID 66164681

IUPAC4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile
SMILESN#CCC(C(=O)c1cncn1C1CC1)c1ccccc1
InChIInChI=1S/C16H15N3O/c17-9-8-14(12-4-2-1-3-5-12)16(20)15-10-18-11-19(15)13-6-7-13/h1-5,10-11,13-14H,6-8H2
InChIKeyRIYGSNMDSYUMLQ-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.10
Rot. Bonds5

About 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile

4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile (PubChem CID 66164681) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile.

Molecular Properties

Compound Name4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile
PubChem CID66164681
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile
SMILESN#CCC(C(=O)c1cncn1C1CC1)c1ccccc1
InChIInChI=1S/C16H15N3O/c17-9-8-14(12-4-2-1-3-5-12)16(20)15-10-18-11-19(15)13-6-7-13/h1-5,10-11,13-14H,6-8H2
InChIKeyRIYGSNMDSYUMLQ-UHFFFAOYSA-N
XLogP3.10
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile?
The IUPAC name of 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile (CID 66164681) is 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile.
What is the SMILES notation for 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile?
The canonical SMILES for 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile is N#CCC(C(=O)c1cncn1C1CC1)c1ccccc1.
What is the InChIKey of 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile?
The InChIKey is RIYGSNMDSYUMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c17-9-8-14(12-4-2-1-3-5-12)16(20)15-10-18-11-19(15)13-6-7-13/h1-5,10-11,13-14H,6-8H2.
What are the key properties of 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile?
4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile has a molecular weight of 265.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropylimidazol-4-yl)-4-oxo-3-phenylbutanenitrile is sourced from PubChem (CID 66164681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).