methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate

C11H10ClNO2 — CID 171029913

IUPACmethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
SMILESCOC(=O)Cc1cc(C#N)cc(C)c1Cl
InChIInChI=1S/C11H10ClNO2/c1-7-3-8(6-13)4-9(11(7)12)5-10(14)15-2/h3-4H,5H2,1-2H3
InChIKeyUEFDIARRGPTJOS-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.24
Rot. Bonds2

About methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate

methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate (PubChem CID 171029913) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
PubChem CID171029913
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
SMILESCOC(=O)Cc1cc(C#N)cc(C)c1Cl
InChIInChI=1S/C11H10ClNO2/c1-7-3-8(6-13)4-9(11(7)12)5-10(14)15-2/h3-4H,5H2,1-2H3
InChIKeyUEFDIARRGPTJOS-UHFFFAOYSA-N
XLogP2.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
ethyl 2-[3-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134654914
methyl 2-[3-chloro-6-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134684415
methyl 2-[2-bromo-5-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638894
methyl 2-(5-amino-2-chloro-3-cyanophenyl)acetate
CID 171023680
methyl 2-(2-chloro-4-cyano-6-fluorophenyl)acetate
CID 171028383
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
methyl 2-[4-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134613542
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate?
The IUPAC name of methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate (CID 171029913) is methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate?
The canonical SMILES for methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate is COC(=O)Cc1cc(C#N)cc(C)c1Cl.
What is the InChIKey of methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate?
The InChIKey is UEFDIARRGPTJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7-3-8(6-13)4-9(11(7)12)5-10(14)15-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate?
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate has a molecular weight of 223.66 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate is sourced from PubChem (CID 171029913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).