ethyl 3-chloro-6-cyano-2-methoxybenzoate

C11H10ClNO3 — CID 134650423

IUPACethyl 3-chloro-6-cyano-2-methoxybenzoate
SMILESCCOC(=O)c1c(C#N)ccc(Cl)c1OC
InChIInChI=1S/C11H10ClNO3/c1-3-16-11(14)9-7(6-13)4-5-8(12)10(9)15-2/h4-5H,3H2,1-2H3
InChIKeyRBTLCHVUWOKELG-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.40
Rot. Bonds3

About ethyl 3-chloro-6-cyano-2-methoxybenzoate

ethyl 3-chloro-6-cyano-2-methoxybenzoate (PubChem CID 134650423) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 3-chloro-6-cyano-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-6-cyano-2-methoxybenzoate
PubChem CID134650423
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 3-chloro-6-cyano-2-methoxybenzoate
SMILESCCOC(=O)c1c(C#N)ccc(Cl)c1OC
InChIInChI=1S/C11H10ClNO3/c1-3-16-11(14)9-7(6-13)4-5-8(12)10(9)15-2/h4-5H,3H2,1-2H3
InChIKeyRBTLCHVUWOKELG-UHFFFAOYSA-N
XLogP2.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-cyano-3-formyl-2-methoxybenzoate
CID 134643564
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162
ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999
ethyl 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-6-cyano-2-methoxybenzoate?
The IUPAC name of ethyl 3-chloro-6-cyano-2-methoxybenzoate (CID 134650423) is ethyl 3-chloro-6-cyano-2-methoxybenzoate.
What is the SMILES notation for ethyl 3-chloro-6-cyano-2-methoxybenzoate?
The canonical SMILES for ethyl 3-chloro-6-cyano-2-methoxybenzoate is CCOC(=O)c1c(C#N)ccc(Cl)c1OC.
What is the InChIKey of ethyl 3-chloro-6-cyano-2-methoxybenzoate?
The InChIKey is RBTLCHVUWOKELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-3-16-11(14)9-7(6-13)4-5-8(12)10(9)15-2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-6-cyano-2-methoxybenzoate?
ethyl 3-chloro-6-cyano-2-methoxybenzoate has a molecular weight of 239.66 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-6-cyano-2-methoxybenzoate is sourced from PubChem (CID 134650423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).