4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile

C17H29N3 — CID 139452520

IUPAC4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile
SMILESCCCCCC(CCCC)C(CC#N)c1cncn1C
InChIInChI=1S/C17H29N3/c1-4-6-8-10-15(9-7-5-2)16(11-12-18)17-13-19-14-20(17)3/h13-16H,4-11H2,1-3H3
InChIKeyRSWDWJRQVLOVSF-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.80
Rot. Bonds10

About 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile

4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile (PubChem CID 139452520) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile.

Molecular Properties

Compound Name4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile
PubChem CID139452520
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile
SMILESCCCCCC(CCCC)C(CC#N)c1cncn1C
InChIInChI=1S/C17H29N3/c1-4-6-8-10-15(9-7-5-2)16(11-12-18)17-13-19-14-20(17)3/h13-16H,4-11H2,1-3H3
InChIKeyRSWDWJRQVLOVSF-UHFFFAOYSA-N
XLogP4.80
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile?
The IUPAC name of 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile (CID 139452520) is 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile.
What is the SMILES notation for 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile?
The canonical SMILES for 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile is CCCCCC(CCCC)C(CC#N)c1cncn1C.
What is the InChIKey of 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile?
The InChIKey is RSWDWJRQVLOVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-4-6-8-10-15(9-7-5-2)16(11-12-18)17-13-19-14-20(17)3/h13-16H,4-11H2,1-3H3.
What are the key properties of 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile?
4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile has a molecular weight of 275.44 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(3-methylimidazol-4-yl)nonanenitrile is sourced from PubChem (CID 139452520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).