2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile

C12H17N3O — CID 80581016

IUPAC2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCC(C)n1ccn(CC2(CC#N)CC2)c1=O
InChIInChI=1S/C12H17N3O/c1-10(2)15-8-7-14(11(15)16)9-12(3-4-12)5-6-13/h7-8,10H,3-5,9H2,1-2H3
InChIKeyDCGXMAAPPWYNFK-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.92
Rot. Bonds4

About 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 80581016) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID80581016
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCC(C)n1ccn(CC2(CC#N)CC2)c1=O
InChIInChI=1S/C12H17N3O/c1-10(2)15-8-7-14(11(15)16)9-12(3-4-12)5-6-13/h7-8,10H,3-5,9H2,1-2H3
InChIKeyDCGXMAAPPWYNFK-UHFFFAOYSA-N
XLogP1.92
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile (CID 80581016) is 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile is CC(C)n1ccn(CC2(CC#N)CC2)c1=O.
What is the InChIKey of 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is DCGXMAAPPWYNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10(2)15-8-7-14(11(15)16)9-12(3-4-12)5-6-13/h7-8,10H,3-5,9H2,1-2H3.
What are the key properties of 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 80581016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).