4-[2-(chloromethyl)phenyl]but-3-ynenitrile

C11H8ClN — CID 170475842

IUPAC4-[2-(chloromethyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccccc1CCl
InChIInChI=1S/C11H8ClN/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-2,5,7H,4,9H2
InChIKeyHVZFTHHQJRMPBZ-UHFFFAOYSA-N
MW189.64 g/mol
LogP2.69
Rot. Bonds1

About 4-[2-(chloromethyl)phenyl]but-3-ynenitrile

4-[2-(chloromethyl)phenyl]but-3-ynenitrile (PubChem CID 170475842) has the molecular formula C11H8ClN and a molecular weight of 189.64 g/mol. Its IUPAC name is 4-[2-(chloromethyl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[2-(chloromethyl)phenyl]but-3-ynenitrile
PubChem CID170475842
Molecular FormulaC11H8ClN
Molecular Weight189.64 g/mol
Exact Mass189.03
IUPAC Name4-[2-(chloromethyl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccccc1CCl
InChIInChI=1S/C11H8ClN/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-2,5,7H,4,9H2
InChIKeyHVZFTHHQJRMPBZ-UHFFFAOYSA-N
XLogP2.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[2-(chloromethyl)phenyl]but-3-ynenitrile (CID 170475842) is 4-[2-(chloromethyl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[2-(chloromethyl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[2-(chloromethyl)phenyl]but-3-ynenitrile is N#CCC#Cc1ccccc1CCl.
What is the InChIKey of 4-[2-(chloromethyl)phenyl]but-3-ynenitrile?
The InChIKey is HVZFTHHQJRMPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-2,5,7H,4,9H2.
What are the key properties of 4-[2-(chloromethyl)phenyl]but-3-ynenitrile?
4-[2-(chloromethyl)phenyl]but-3-ynenitrile has a molecular weight of 189.64 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).