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

C12H17N3O — CID 80581014

IUPAC2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCCCn1ccn(CC2(CC#N)CC2)c1=O
InChIInChI=1S/C12H17N3O/c1-2-7-14-8-9-15(11(14)16)10-12(3-4-12)5-6-13/h8-9H,2-5,7,10H2,1H3
InChIKeyYMOQMSGRULHIRC-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.75
Rot. Bonds5

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

2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 80581014) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID80581014
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCCCn1ccn(CC2(CC#N)CC2)c1=O
InChIInChI=1S/C12H17N3O/c1-2-7-14-8-9-15(11(14)16)10-12(3-4-12)5-6-13/h8-9H,2-5,7,10H2,1H3
InChIKeyYMOQMSGRULHIRC-UHFFFAOYSA-N
XLogP1.75
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.75
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-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile (CID 80581014) is 2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile is CCCn1ccn(CC2(CC#N)CC2)c1=O.
What is the InChIKey of 2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is YMOQMSGRULHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-7-14-8-9-15(11(14)16)10-12(3-4-12)5-6-13/h8-9H,2-5,7,10H2,1H3.
What are the key properties of 2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(2-oxo-3-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.75, 5 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-propylimidazol-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 80581014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).