3-chloro-2,5-dimethoxy-4-methylbenzonitrile

C10H10ClNO2 — CID 117302242

IUPAC3-chloro-2,5-dimethoxy-4-methylbenzonitrile
SMILESCOc1cc(C#N)c(OC)c(Cl)c1C
InChIInChI=1S/C10H10ClNO2/c1-6-8(13-2)4-7(5-12)10(14-3)9(6)11/h4H,1-3H3
InChIKeySRKLXXZGPIGBFO-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.54
Rot. Bonds2

About 3-chloro-2,5-dimethoxy-4-methylbenzonitrile

3-chloro-2,5-dimethoxy-4-methylbenzonitrile (PubChem CID 117302242) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 3-chloro-2,5-dimethoxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-chloro-2,5-dimethoxy-4-methylbenzonitrile
PubChem CID117302242
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name3-chloro-2,5-dimethoxy-4-methylbenzonitrile
SMILESCOc1cc(C#N)c(OC)c(Cl)c1C
InChIInChI=1S/C10H10ClNO2/c1-6-8(13-2)4-7(5-12)10(14-3)9(6)11/h4H,1-3H3
InChIKeySRKLXXZGPIGBFO-UHFFFAOYSA-N
XLogP2.54
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-2,5-dimethoxy-4-methylbenzonitrile 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

2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
5-chloro-2,3-dimethoxy-4-methylbenzonitrile
CID 117302233
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
(2-chloro-3,5-dimethoxy-6-methylphenyl) cyanate
CID 145348564
4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117343961
4-chloro-1,3-dimethoxy-2-methyl-5-propan-2-ylbenzene
CID 167036227
2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile
CID 117288861
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
CID 11100286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5-dimethoxy-4-methylbenzonitrile?
The IUPAC name of 3-chloro-2,5-dimethoxy-4-methylbenzonitrile (CID 117302242) is 3-chloro-2,5-dimethoxy-4-methylbenzonitrile.
What is the SMILES notation for 3-chloro-2,5-dimethoxy-4-methylbenzonitrile?
The canonical SMILES for 3-chloro-2,5-dimethoxy-4-methylbenzonitrile is COc1cc(C#N)c(OC)c(Cl)c1C.
What is the InChIKey of 3-chloro-2,5-dimethoxy-4-methylbenzonitrile?
The InChIKey is SRKLXXZGPIGBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-6-8(13-2)4-7(5-12)10(14-3)9(6)11/h4H,1-3H3.
What are the key properties of 3-chloro-2,5-dimethoxy-4-methylbenzonitrile?
3-chloro-2,5-dimethoxy-4-methylbenzonitrile has a molecular weight of 211.65 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5-dimethoxy-4-methylbenzonitrile is sourced from PubChem (CID 117302242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).