4-chloro-2-pentoxybenzonitrile

C12H14ClNO — CID 63094612

IUPAC4-chloro-2-pentoxybenzonitrile
SMILESCCCCCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H14ClNO/c1-2-3-4-7-15-12-8-11(13)6-5-10(12)9-14/h5-6,8H,2-4,7H2,1H3
InChIKeySTXNMSGKBCNATI-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.78
Rot. Bonds5

About 4-chloro-2-pentoxybenzonitrile

4-chloro-2-pentoxybenzonitrile (PubChem CID 63094612) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 4-chloro-2-pentoxybenzonitrile.

Molecular Properties

Compound Name4-chloro-2-pentoxybenzonitrile
PubChem CID63094612
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name4-chloro-2-pentoxybenzonitrile
SMILESCCCCCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H14ClNO/c1-2-3-4-7-15-12-8-11(13)6-5-10(12)9-14/h5-6,8H,2-4,7H2,1H3
InChIKeySTXNMSGKBCNATI-UHFFFAOYSA-N
XLogP3.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-pentoxybenzonitrile 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

4-chloro-2-ethoxybenzonitrile
CID 22721189
4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
CID 80708974
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-(methylsulfanylmethoxy)benzonitrile
CID 130678052
5-(5-chloro-2-cyanophenoxy)pentanehydrazide
CID 113277477
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
4-chloro-2-hexadecoxyphenol
CID 19014164
2-chloro-4-decoxybenzonitrile
CID 102724082
2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
CID 63093930
2-butoxy-4-methylsulfanyloxybenzonitrile
CID 143156501
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
CID 114322735

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-pentoxybenzonitrile?
The IUPAC name of 4-chloro-2-pentoxybenzonitrile (CID 63094612) is 4-chloro-2-pentoxybenzonitrile.
What is the SMILES notation for 4-chloro-2-pentoxybenzonitrile?
The canonical SMILES for 4-chloro-2-pentoxybenzonitrile is CCCCCOc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-pentoxybenzonitrile?
The InChIKey is STXNMSGKBCNATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-2-3-4-7-15-12-8-11(13)6-5-10(12)9-14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-chloro-2-pentoxybenzonitrile?
4-chloro-2-pentoxybenzonitrile has a molecular weight of 223.70 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-pentoxybenzonitrile is sourced from PubChem (CID 63094612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).