ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate

C13H14ClNO3 — CID 134655277

IUPACethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)c(OC)cc1C#N
InChIInChI=1S/C13H14ClNO3/c1-3-18-13(16)6-9-4-10(7-14)12(17-2)5-11(9)8-15/h4-5H,3,6-7H2,1-2H3
InChIKeyLGCDISLDCBUZDJ-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate

ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate (PubChem CID 134655277) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
PubChem CID134655277
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Nameethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)c(OC)cc1C#N
InChIInChI=1S/C13H14ClNO3/c1-3-18-13(16)6-9-4-10(7-14)12(17-2)5-11(9)8-15/h4-5H,3,6-7H2,1-2H3
InChIKeyLGCDISLDCBUZDJ-UHFFFAOYSA-N
XLogP2.41
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.41
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 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
CID 134654815
ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate
CID 134614472
methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831
4-(chloromethyl)-5-methoxy-2-methylbenzonitrile
CID 171020937
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate (CID 134655277) is ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate is CCOC(=O)Cc1cc(CCl)c(OC)cc1C#N.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate?
The InChIKey is LGCDISLDCBUZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-18-13(16)6-9-4-10(7-14)12(17-2)5-11(9)8-15/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate?
ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate has a molecular weight of 267.71 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-2-cyano-4-methoxyphenyl]acetate is sourced from PubChem (CID 134655277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).