methyl 2-chloro-4-cyano-3-methylbenzoate

C10H8ClNO2 — CID 130064485

IUPACmethyl 2-chloro-4-cyano-3-methylbenzoate
SMILESCOC(=O)c1ccc(C#N)c(C)c1Cl
InChIInChI=1S/C10H8ClNO2/c1-6-7(5-12)3-4-8(9(6)11)10(13)14-2/h3-4H,1-2H3
InChIKeyQYBHMBQCRVBGDW-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.31
Rot. Bonds1

About methyl 2-chloro-4-cyano-3-methylbenzoate

methyl 2-chloro-4-cyano-3-methylbenzoate (PubChem CID 130064485) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is methyl 2-chloro-4-cyano-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-cyano-3-methylbenzoate
PubChem CID130064485
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Namemethyl 2-chloro-4-cyano-3-methylbenzoate
SMILESCOC(=O)c1ccc(C#N)c(C)c1Cl
InChIInChI=1S/C10H8ClNO2/c1-6-7(5-12)3-4-8(9(6)11)10(13)14-2/h3-4H,1-2H3
InChIKeyQYBHMBQCRVBGDW-UHFFFAOYSA-N
XLogP2.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-4-cyano-3-formylbenzoate
CID 131450638
methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
methyl 4-cyano-3-iodo-2-methylbenzoate
CID 131168135
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate
CID 166066780
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate
CID 164895514
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-cyano-3-methylbenzoate?
The IUPAC name of methyl 2-chloro-4-cyano-3-methylbenzoate (CID 130064485) is methyl 2-chloro-4-cyano-3-methylbenzoate.
What is the SMILES notation for methyl 2-chloro-4-cyano-3-methylbenzoate?
The canonical SMILES for methyl 2-chloro-4-cyano-3-methylbenzoate is COC(=O)c1ccc(C#N)c(C)c1Cl.
What is the InChIKey of methyl 2-chloro-4-cyano-3-methylbenzoate?
The InChIKey is QYBHMBQCRVBGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6-7(5-12)3-4-8(9(6)11)10(13)14-2/h3-4H,1-2H3.
What are the key properties of methyl 2-chloro-4-cyano-3-methylbenzoate?
methyl 2-chloro-4-cyano-3-methylbenzoate has a molecular weight of 209.63 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-cyano-3-methylbenzoate is sourced from PubChem (CID 130064485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).