4-indazol-1-ylbutanenitrile

C11H11N3 — CID 62141494

IUPAC4-indazol-1-ylbutanenitrile
SMILESN#CCCCn1ncc2ccccc21
InChIInChI=1S/C11H11N3/c12-7-3-4-8-14-11-6-2-1-5-10(11)9-13-14/h1-2,5-6,9H,3-4,8H2
InChIKeyAOOHRYYEFTVUIU-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.34
Rot. Bonds3

About 4-indazol-1-ylbutanenitrile

4-indazol-1-ylbutanenitrile (PubChem CID 62141494) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-indazol-1-ylbutanenitrile.

Molecular Properties

Compound Name4-indazol-1-ylbutanenitrile
PubChem CID62141494
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name4-indazol-1-ylbutanenitrile
SMILESN#CCCCn1ncc2ccccc21
InChIInChI=1S/C11H11N3/c12-7-3-4-8-14-11-6-2-1-5-10(11)9-13-14/h1-2,5-6,9H,3-4,8H2
InChIKeyAOOHRYYEFTVUIU-UHFFFAOYSA-N
XLogP2.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.34
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-indazol-1-ylbutanenitrile?
The IUPAC name of 4-indazol-1-ylbutanenitrile (CID 62141494) is 4-indazol-1-ylbutanenitrile.
What is the SMILES notation for 4-indazol-1-ylbutanenitrile?
The canonical SMILES for 4-indazol-1-ylbutanenitrile is N#CCCCn1ncc2ccccc21.
What is the InChIKey of 4-indazol-1-ylbutanenitrile?
The InChIKey is AOOHRYYEFTVUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c12-7-3-4-8-14-11-6-2-1-5-10(11)9-13-14/h1-2,5-6,9H,3-4,8H2.
What are the key properties of 4-indazol-1-ylbutanenitrile?
4-indazol-1-ylbutanenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indazol-1-ylbutanenitrile is sourced from PubChem (CID 62141494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).