2-chloro-6-hexoxybenzonitrile

C13H16ClNO — CID 63513082

IUPAC2-chloro-6-hexoxybenzonitrile
SMILESCCCCCCOc1cccc(Cl)c1C#N
InChIInChI=1S/C13H16ClNO/c1-2-3-4-5-9-16-13-8-6-7-12(14)11(13)10-15/h6-8H,2-5,9H2,1H3
InChIKeyBGPTXGPKXGHZGZ-UHFFFAOYSA-N
MW237.73 g/mol
LogP4.17
Rot. Bonds6

About 2-chloro-6-hexoxybenzonitrile

2-chloro-6-hexoxybenzonitrile (PubChem CID 63513082) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-chloro-6-hexoxybenzonitrile.

Molecular Properties

Compound Name2-chloro-6-hexoxybenzonitrile
PubChem CID63513082
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-chloro-6-hexoxybenzonitrile
SMILESCCCCCCOc1cccc(Cl)c1C#N
InChIInChI=1S/C13H16ClNO/c1-2-3-4-5-9-16-13-8-6-7-12(14)11(13)10-15/h6-8H,2-5,9H2,1H3
InChIKeyBGPTXGPKXGHZGZ-UHFFFAOYSA-N
XLogP4.17
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-6-hexoxybenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-chloro-6-(2-ethylsulfonylethoxy)benzonitrile
CID 113277263
2-decoxy-6-phenylbenzonitrile
CID 70475656
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-chloro-6-(4-propoxyphenoxy)benzonitrile
CID 63512370
4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
CID 113277276
2-chloro-6-[(4-ethylphenyl)methoxy]benzonitrile
CID 114322559
1-(2-chloro-6-nonoxyphenyl)-N-methylmethanamine
CID 114318647
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
3-hydroxy-6-octoxybenzene-1,2-dicarbonitrile
CID 18995394

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-hexoxybenzonitrile?
The IUPAC name of 2-chloro-6-hexoxybenzonitrile (CID 63513082) is 2-chloro-6-hexoxybenzonitrile.
What is the SMILES notation for 2-chloro-6-hexoxybenzonitrile?
The canonical SMILES for 2-chloro-6-hexoxybenzonitrile is CCCCCCOc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-hexoxybenzonitrile?
The InChIKey is BGPTXGPKXGHZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-2-3-4-5-9-16-13-8-6-7-12(14)11(13)10-15/h6-8H,2-5,9H2,1H3.
What are the key properties of 2-chloro-6-hexoxybenzonitrile?
2-chloro-6-hexoxybenzonitrile has a molecular weight of 237.73 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-hexoxybenzonitrile is sourced from PubChem (CID 63513082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).