2-(5-butyl-1H-imidazol-2-yl)acetonitrile

C9H13N3 — CID 139638444

IUPAC2-(5-butyl-1H-imidazol-2-yl)acetonitrile
SMILESCCCCc1cnc(CC#N)[nH]1
InChIInChI=1S/C9H13N3/c1-2-3-4-8-7-11-9(12-8)5-6-10/h7H,2-5H2,1H3,(H,11,12)
InChIKeyIBQNOSWFAFOLQP-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.82
Rot. Bonds4

About 2-(5-butyl-1H-imidazol-2-yl)acetonitrile

2-(5-butyl-1H-imidazol-2-yl)acetonitrile (PubChem CID 139638444) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(5-butyl-1H-imidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-butyl-1H-imidazol-2-yl)acetonitrile
PubChem CID139638444
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-(5-butyl-1H-imidazol-2-yl)acetonitrile
SMILESCCCCc1cnc(CC#N)[nH]1
InChIInChI=1S/C9H13N3/c1-2-3-4-8-7-11-9(12-8)5-6-10/h7H,2-5H2,1H3,(H,11,12)
InChIKeyIBQNOSWFAFOLQP-UHFFFAOYSA-N
XLogP1.82
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-1H-imidazol-2-yl)acetonitrile?
The IUPAC name of 2-(5-butyl-1H-imidazol-2-yl)acetonitrile (CID 139638444) is 2-(5-butyl-1H-imidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-butyl-1H-imidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(5-butyl-1H-imidazol-2-yl)acetonitrile is CCCCc1cnc(CC#N)[nH]1.
What is the InChIKey of 2-(5-butyl-1H-imidazol-2-yl)acetonitrile?
The InChIKey is IBQNOSWFAFOLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-3-4-8-7-11-9(12-8)5-6-10/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(5-butyl-1H-imidazol-2-yl)acetonitrile?
2-(5-butyl-1H-imidazol-2-yl)acetonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-1H-imidazol-2-yl)acetonitrile is sourced from PubChem (CID 139638444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).