1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile

C13H19N3O — CID 114192613

IUPAC1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile
SMILESN#Cc1nccn1CCCCC1CCOCC1
InChIInChI=1S/C13H19N3O/c14-11-13-15-6-8-16(13)7-2-1-3-12-4-9-17-10-5-12/h6,8,12H,1-5,7,9-10H2
InChIKeyPJBOCNOFYUOBPE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.35
Rot. Bonds5

About 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile

1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile (PubChem CID 114192613) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile
PubChem CID114192613
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile
SMILESN#Cc1nccn1CCCCC1CCOCC1
InChIInChI=1S/C13H19N3O/c14-11-13-15-6-8-16(13)7-2-1-3-12-4-9-17-10-5-12/h6,8,12H,1-5,7,9-10H2
InChIKeyPJBOCNOFYUOBPE-UHFFFAOYSA-N
XLogP2.35
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile?
The IUPAC name of 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile (CID 114192613) is 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile.
What is the SMILES notation for 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile?
The canonical SMILES for 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile is N#Cc1nccn1CCCCC1CCOCC1.
What is the InChIKey of 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile?
The InChIKey is PJBOCNOFYUOBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c14-11-13-15-6-8-16(13)7-2-1-3-12-4-9-17-10-5-12/h6,8,12H,1-5,7,9-10H2.
What are the key properties of 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile?
1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-4-yl)butyl]imidazole-2-carbonitrile is sourced from PubChem (CID 114192613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).