5-chloro-2,3-diethoxybenzonitrile

C11H12ClNO2 — CID 100585649

IUPAC5-chloro-2,3-diethoxybenzonitrile
SMILESCCOc1cc(Cl)cc(C#N)c1OCC
InChIInChI=1S/C11H12ClNO2/c1-3-14-10-6-9(12)5-8(7-13)11(10)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyBLHKPSLDCGBIAI-UHFFFAOYSA-N
MW225.67 g/mol
LogP3.01
Rot. Bonds4

About 5-chloro-2,3-diethoxybenzonitrile

5-chloro-2,3-diethoxybenzonitrile (PubChem CID 100585649) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 5-chloro-2,3-diethoxybenzonitrile.

Molecular Properties

Compound Name5-chloro-2,3-diethoxybenzonitrile
PubChem CID100585649
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name5-chloro-2,3-diethoxybenzonitrile
SMILESCCOc1cc(Cl)cc(C#N)c1OCC
InChIInChI=1S/C11H12ClNO2/c1-3-14-10-6-9(12)5-8(7-13)11(10)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyBLHKPSLDCGBIAI-UHFFFAOYSA-N
XLogP3.01
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2,3-diethoxybenzonitrile 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

3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293
4-chloro-2-ethoxybenzonitrile
CID 22721189
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
CID 100585803
2-chloro-4-ethoxy-5-iodobenzonitrile
CID 135397192
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
(Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile
CID 43332657
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
3,4-diethoxy-2-fluorobenzonitrile
CID 23093717

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-diethoxybenzonitrile?
The IUPAC name of 5-chloro-2,3-diethoxybenzonitrile (CID 100585649) is 5-chloro-2,3-diethoxybenzonitrile.
What is the SMILES notation for 5-chloro-2,3-diethoxybenzonitrile?
The canonical SMILES for 5-chloro-2,3-diethoxybenzonitrile is CCOc1cc(Cl)cc(C#N)c1OCC.
What is the InChIKey of 5-chloro-2,3-diethoxybenzonitrile?
The InChIKey is BLHKPSLDCGBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-3-14-10-6-9(12)5-8(7-13)11(10)15-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-chloro-2,3-diethoxybenzonitrile?
5-chloro-2,3-diethoxybenzonitrile has a molecular weight of 225.67 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-diethoxybenzonitrile is sourced from PubChem (CID 100585649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).