ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate

C12H12ClNO3 — CID 134651296

IUPACethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
SMILESCCOC(=O)c1ccc(CCl)c(OC)c1C#N
InChIInChI=1S/C12H12ClNO3/c1-3-17-12(15)9-5-4-8(6-13)11(16-2)10(9)7-14/h4-5H,3,6H2,1-2H3
InChIKeyNESHZTKRENXLBQ-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.48
Rot. Bonds4

About ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate

ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate (PubChem CID 134651296) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
PubChem CID134651296
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Nameethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
SMILESCCOC(=O)c1ccc(CCl)c(OC)c1C#N
InChIInChI=1S/C12H12ClNO3/c1-3-17-12(15)9-5-4-8(6-13)11(16-2)10(9)7-14/h4-5H,3,6H2,1-2H3
InChIKeyNESHZTKRENXLBQ-UHFFFAOYSA-N
XLogP2.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651306
ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 134651224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate?
The IUPAC name of ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate (CID 134651296) is ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate is CCOC(=O)c1ccc(CCl)c(OC)c1C#N.
What is the InChIKey of ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate?
The InChIKey is NESHZTKRENXLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-3-17-12(15)9-5-4-8(6-13)11(16-2)10(9)7-14/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate?
ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate has a molecular weight of 253.68 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate is sourced from PubChem (CID 134651296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).