methyl 3-chloro-2-cyanobenzoate

C9H6ClNO2 — CID 55264601

IUPACmethyl 3-chloro-2-cyanobenzoate
SMILESCOC(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C9H6ClNO2/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4H,1H3
InChIKeyLAEKWGYLESVYHG-UHFFFAOYSA-N
MW195.60 g/mol
LogP2.00
Rot. Bonds1

About methyl 3-chloro-2-cyanobenzoate

methyl 3-chloro-2-cyanobenzoate (PubChem CID 55264601) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is methyl 3-chloro-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-cyanobenzoate
PubChem CID55264601
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Namemethyl 3-chloro-2-cyanobenzoate
SMILESCOC(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C9H6ClNO2/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4H,1H3
InChIKeyLAEKWGYLESVYHG-UHFFFAOYSA-N
XLogP2.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-cyanobenzoate?
The IUPAC name of methyl 3-chloro-2-cyanobenzoate (CID 55264601) is methyl 3-chloro-2-cyanobenzoate.
What is the SMILES notation for methyl 3-chloro-2-cyanobenzoate?
The canonical SMILES for methyl 3-chloro-2-cyanobenzoate is COC(=O)c1cccc(Cl)c1C#N.
What is the InChIKey of methyl 3-chloro-2-cyanobenzoate?
The InChIKey is LAEKWGYLESVYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4H,1H3.
What are the key properties of methyl 3-chloro-2-cyanobenzoate?
methyl 3-chloro-2-cyanobenzoate has a molecular weight of 195.60 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-cyanobenzoate is sourced from PubChem (CID 55264601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).