ethyl 3-chloro-4-cyano-5-methoxybenzoate

C11H10ClNO3 — CID 134651004

IUPACethyl 3-chloro-4-cyano-5-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(C#N)c(OC)c1
InChIInChI=1S/C11H10ClNO3/c1-3-16-11(14)7-4-9(12)8(6-13)10(5-7)15-2/h4-5H,3H2,1-2H3
InChIKeyCFGLCVLZQGNFMH-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.40
Rot. Bonds3

About ethyl 3-chloro-4-cyano-5-methoxybenzoate

ethyl 3-chloro-4-cyano-5-methoxybenzoate (PubChem CID 134651004) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 3-chloro-4-cyano-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-cyano-5-methoxybenzoate
PubChem CID134651004
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 3-chloro-4-cyano-5-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(C#N)c(OC)c1
InChIInChI=1S/C11H10ClNO3/c1-3-16-11(14)7-4-9(12)8(6-13)10(5-7)15-2/h4-5H,3H2,1-2H3
InChIKeyCFGLCVLZQGNFMH-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 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
4-acetyl-2-chloro-6-ethoxybenzonitrile
CID 171001469
ethyl 3,4,5-trichlorobenzoate
CID 14692896
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate
CID 174746233
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423
ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
CID 131265758

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-cyano-5-methoxybenzoate?
The IUPAC name of ethyl 3-chloro-4-cyano-5-methoxybenzoate (CID 134651004) is ethyl 3-chloro-4-cyano-5-methoxybenzoate.
What is the SMILES notation for ethyl 3-chloro-4-cyano-5-methoxybenzoate?
The canonical SMILES for ethyl 3-chloro-4-cyano-5-methoxybenzoate is CCOC(=O)c1cc(Cl)c(C#N)c(OC)c1.
What is the InChIKey of ethyl 3-chloro-4-cyano-5-methoxybenzoate?
The InChIKey is CFGLCVLZQGNFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-3-16-11(14)7-4-9(12)8(6-13)10(5-7)15-2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-cyano-5-methoxybenzoate?
ethyl 3-chloro-4-cyano-5-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-4-cyano-5-methoxybenzoate is sourced from PubChem (CID 134651004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).