4-chloro-2,3-dimethoxy-6-methylbenzonitrile

C10H10ClNO2 — CID 117302239

IUPAC4-chloro-2,3-dimethoxy-6-methylbenzonitrile
SMILESCOc1c(Cl)cc(C)c(C#N)c1OC
InChIInChI=1S/C10H10ClNO2/c1-6-4-8(11)10(14-3)9(13-2)7(6)5-12/h4H,1-3H3
InChIKeyPIINGJYVNOGTGR-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.54
Rot. Bonds2

About 4-chloro-2,3-dimethoxy-6-methylbenzonitrile

4-chloro-2,3-dimethoxy-6-methylbenzonitrile (PubChem CID 117302239) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-chloro-2,3-dimethoxy-6-methylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2,3-dimethoxy-6-methylbenzonitrile
PubChem CID117302239
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name4-chloro-2,3-dimethoxy-6-methylbenzonitrile
SMILESCOc1c(Cl)cc(C)c(C#N)c1OC
InChIInChI=1S/C10H10ClNO2/c1-6-4-8(11)10(14-3)9(13-2)7(6)5-12/h4H,1-3H3
InChIKeyPIINGJYVNOGTGR-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

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Related Compounds

(2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate
CID 142789071
4-bromo-1-chloro-2,3-dimethoxy-5-methylbenzene
CID 84711447
5-chloro-2,3-dimethoxy-4-methylbenzonitrile
CID 117302233
2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile
CID 84801158
1,5-dichloro-2,4-dimethoxy-3-methylbenzene
CID 58961638
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile
CID 84781012
5-amino-3-chloro-2-methoxybenzonitrile
CID 131296171
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
CID 84791711
2-amino-5-chloro-4-methoxypyridine-3-carbonitrile
CID 124519381
3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile
CID 155755522

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3-dimethoxy-6-methylbenzonitrile?
The IUPAC name of 4-chloro-2,3-dimethoxy-6-methylbenzonitrile (CID 117302239) is 4-chloro-2,3-dimethoxy-6-methylbenzonitrile.
What is the SMILES notation for 4-chloro-2,3-dimethoxy-6-methylbenzonitrile?
The canonical SMILES for 4-chloro-2,3-dimethoxy-6-methylbenzonitrile is COc1c(Cl)cc(C)c(C#N)c1OC.
What is the InChIKey of 4-chloro-2,3-dimethoxy-6-methylbenzonitrile?
The InChIKey is PIINGJYVNOGTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-6-4-8(11)10(14-3)9(13-2)7(6)5-12/h4H,1-3H3.
What are the key properties of 4-chloro-2,3-dimethoxy-6-methylbenzonitrile?
4-chloro-2,3-dimethoxy-6-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 4-chloro-2,3-dimethoxy-6-methylbenzonitrile is sourced from PubChem (CID 117302239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).