3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile

C12H12ClNO — CID 83261180

IUPAC3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(CCCl)COc2ccccc2C1
InChIInChI=1S/C12H12ClNO/c13-6-5-12(8-14)7-10-3-1-2-4-11(10)15-9-12/h1-4H,5-7,9H2
InChIKeyUEIVVJXORXEQAA-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.76
Rot. Bonds2

About 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile

3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile (PubChem CID 83261180) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
PubChem CID83261180
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(CCCl)COc2ccccc2C1
InChIInChI=1S/C12H12ClNO/c13-6-5-12(8-14)7-10-3-1-2-4-11(10)15-9-12/h1-4H,5-7,9H2
InChIKeyUEIVVJXORXEQAA-UHFFFAOYSA-N
XLogP2.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile (CID 83261180) is 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile is N#CC1(CCCl)COc2ccccc2C1.
What is the InChIKey of 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is UEIVVJXORXEQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-6-5-12(8-14)7-10-3-1-2-4-11(10)15-9-12/h1-4H,5-7,9H2.
What are the key properties of 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile?
3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 221.69 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 83261180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).