4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile

C11H14N4 — CID 90427770

IUPAC4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile
SMILESN#CCCCc1nccn1CCCC#N
InChIInChI=1S/C11H14N4/c12-6-2-1-5-11-14-8-10-15(11)9-4-3-7-13/h8,10H,1-5,9H2
InChIKeyGRLHUOHOAVNMFP-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.03
Rot. Bonds6

About 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile

4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile (PubChem CID 90427770) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile
PubChem CID90427770
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile
SMILESN#CCCCc1nccn1CCCC#N
InChIInChI=1S/C11H14N4/c12-6-2-1-5-11-14-8-10-15(11)9-4-3-7-13/h8,10H,1-5,9H2
InChIKeyGRLHUOHOAVNMFP-UHFFFAOYSA-N
XLogP2.03
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.03
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 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile?
The IUPAC name of 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile (CID 90427770) is 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile.
What is the SMILES notation for 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile?
The canonical SMILES for 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile is N#CCCCc1nccn1CCCC#N.
What is the InChIKey of 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile?
The InChIKey is GRLHUOHOAVNMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4/c12-6-2-1-5-11-14-8-10-15(11)9-4-3-7-13/h8,10H,1-5,9H2.
What are the key properties of 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile?
4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile has a molecular weight of 202.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyanopropyl)imidazol-2-yl]butanenitrile is sourced from PubChem (CID 90427770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).