4-naphthalen-1-yloxybutanenitrile

C14H13NO — CID 19104727

IUPAC4-naphthalen-1-yloxybutanenitrile
SMILESN#CCCCOc1cccc2ccccc12
InChIInChI=1S/C14H13NO/c15-10-3-4-11-16-14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9H,3-4,11H2
InChIKeyOCTKWQHDXPQFBP-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.52
Rot. Bonds4

About 4-naphthalen-1-yloxybutanenitrile

4-naphthalen-1-yloxybutanenitrile (PubChem CID 19104727) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-naphthalen-1-yloxybutanenitrile.

Molecular Properties

Compound Name4-naphthalen-1-yloxybutanenitrile
PubChem CID19104727
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name4-naphthalen-1-yloxybutanenitrile
SMILESN#CCCCOc1cccc2ccccc12
InChIInChI=1S/C14H13NO/c15-10-3-4-11-16-14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9H,3-4,11H2
InChIKeyOCTKWQHDXPQFBP-UHFFFAOYSA-N
XLogP3.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-naphthalen-1-yloxybutanenitrile?
The IUPAC name of 4-naphthalen-1-yloxybutanenitrile (CID 19104727) is 4-naphthalen-1-yloxybutanenitrile.
What is the SMILES notation for 4-naphthalen-1-yloxybutanenitrile?
The canonical SMILES for 4-naphthalen-1-yloxybutanenitrile is N#CCCCOc1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-yloxybutanenitrile?
The InChIKey is OCTKWQHDXPQFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c15-10-3-4-11-16-14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9H,3-4,11H2.
What are the key properties of 4-naphthalen-1-yloxybutanenitrile?
4-naphthalen-1-yloxybutanenitrile has a molecular weight of 211.26 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yloxybutanenitrile is sourced from PubChem (CID 19104727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).