2-chloro-3-methoxy-4-methylbenzonitrile

C9H8ClNO — CID 117278975

IUPAC2-chloro-3-methoxy-4-methylbenzonitrile
SMILESCOc1c(C)ccc(C#N)c1Cl
InChIInChI=1S/C9H8ClNO/c1-6-3-4-7(5-11)8(10)9(6)12-2/h3-4H,1-2H3
InChIKeyCASOCJGCTJFXCE-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.53
Rot. Bonds1

About 2-chloro-3-methoxy-4-methylbenzonitrile

2-chloro-3-methoxy-4-methylbenzonitrile (PubChem CID 117278975) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-chloro-3-methoxy-4-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-3-methoxy-4-methylbenzonitrile
PubChem CID117278975
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name2-chloro-3-methoxy-4-methylbenzonitrile
SMILESCOc1c(C)ccc(C#N)c1Cl
InChIInChI=1S/C9H8ClNO/c1-6-3-4-7(5-11)8(10)9(6)12-2/h3-4H,1-2H3
InChIKeyCASOCJGCTJFXCE-UHFFFAOYSA-N
XLogP2.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-chloro-3-methoxybenzonitrile
CID 130064387
2,3-dichloro-4-methylbenzonitrile
CID 67913436
3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile
CID 117288861
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
3-chloro-2,5-dimethoxy-4-methylbenzonitrile
CID 117302242
3-chloro-4-methoxy-5-methylpyridine-2-carbonitrile
CID 155138707
3-chloro-2-methoxybenzonitrile
CID 82652815
3-chloro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560312

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-4-methylbenzonitrile?
The IUPAC name of 2-chloro-3-methoxy-4-methylbenzonitrile (CID 117278975) is 2-chloro-3-methoxy-4-methylbenzonitrile.
What is the SMILES notation for 2-chloro-3-methoxy-4-methylbenzonitrile?
The canonical SMILES for 2-chloro-3-methoxy-4-methylbenzonitrile is COc1c(C)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methoxy-4-methylbenzonitrile?
The InChIKey is CASOCJGCTJFXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-6-3-4-7(5-11)8(10)9(6)12-2/h3-4H,1-2H3.
What are the key properties of 2-chloro-3-methoxy-4-methylbenzonitrile?
2-chloro-3-methoxy-4-methylbenzonitrile has a molecular weight of 181.62 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-4-methylbenzonitrile is sourced from PubChem (CID 117278975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).