4-chloro-2-ethoxybenzonitrile

C9H8ClNO — CID 22721189

IUPAC4-chloro-2-ethoxybenzonitrile
SMILESCCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C9H8ClNO/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-5H,2H2,1H3
InChIKeyMRSPUXVVGZDCRI-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.61
Rot. Bonds2

About 4-chloro-2-ethoxybenzonitrile

4-chloro-2-ethoxybenzonitrile (PubChem CID 22721189) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 4-chloro-2-ethoxybenzonitrile.

Molecular Properties

Compound Name4-chloro-2-ethoxybenzonitrile
PubChem CID22721189
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name4-chloro-2-ethoxybenzonitrile
SMILESCCOc1cc(Cl)ccc1C#N
InChIInChI=1S/C9H8ClNO/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-5H,2H2,1H3
InChIKeyMRSPUXVVGZDCRI-UHFFFAOYSA-N
XLogP2.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-chloro-2-ethoxybenzonitrile 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-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-pentoxybenzonitrile
CID 63094612
4-chloro-2-(methylsulfanylmethoxy)benzonitrile
CID 130678052
2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
CID 63093930
4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
CID 80708974
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
CID 114322735
5-chloro-2,3-diethoxybenzonitrile
CID 100585649
4-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 10774786
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
4-chloro-2-(2-ethoxyanilino)benzonitrile
CID 63517459
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethoxybenzonitrile?
The IUPAC name of 4-chloro-2-ethoxybenzonitrile (CID 22721189) is 4-chloro-2-ethoxybenzonitrile.
What is the SMILES notation for 4-chloro-2-ethoxybenzonitrile?
The canonical SMILES for 4-chloro-2-ethoxybenzonitrile is CCOc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-ethoxybenzonitrile?
The InChIKey is MRSPUXVVGZDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-2-12-9-5-8(10)4-3-7(9)6-11/h3-5H,2H2,1H3.
What are the key properties of 4-chloro-2-ethoxybenzonitrile?
4-chloro-2-ethoxybenzonitrile has a molecular weight of 181.62 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethoxybenzonitrile is sourced from PubChem (CID 22721189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).