ethyl 3-chloro-2-cyanobenzoate

C10H8ClNO2 — CID 14696600

IUPACethyl 3-chloro-2-cyanobenzoate
SMILESCCOC(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C10H8ClNO2/c1-2-14-10(13)7-4-3-5-9(11)8(7)6-12/h3-5H,2H2,1H3
InChIKeyGUYFSTZUJMHPPG-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.39
Rot. Bonds2

About ethyl 3-chloro-2-cyanobenzoate

ethyl 3-chloro-2-cyanobenzoate (PubChem CID 14696600) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is ethyl 3-chloro-2-cyanobenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-cyanobenzoate
PubChem CID14696600
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Nameethyl 3-chloro-2-cyanobenzoate
SMILESCCOC(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C10H8ClNO2/c1-2-14-10(13)7-4-3-5-9(11)8(7)6-12/h3-5H,2H2,1H3
InChIKeyGUYFSTZUJMHPPG-UHFFFAOYSA-N
XLogP2.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-chloro-2-cyanobenzoate
CID 55264601
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2-cyano-3-hydrazinylbenzoate
CID 134642108
ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
CID 134643967
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150
ethyl 3-chloro-5-(chloromethyl)-2-cyanobenzoate
CID 131265758
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
ethyl 3-chloro-2-chlorosulfonylbenzoate
CID 18434594

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-cyanobenzoate?
The IUPAC name of ethyl 3-chloro-2-cyanobenzoate (CID 14696600) is ethyl 3-chloro-2-cyanobenzoate.
What is the SMILES notation for ethyl 3-chloro-2-cyanobenzoate?
The canonical SMILES for ethyl 3-chloro-2-cyanobenzoate is CCOC(=O)c1cccc(Cl)c1C#N.
What is the InChIKey of ethyl 3-chloro-2-cyanobenzoate?
The InChIKey is GUYFSTZUJMHPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-2-14-10(13)7-4-3-5-9(11)8(7)6-12/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-chloro-2-cyanobenzoate?
ethyl 3-chloro-2-cyanobenzoate has a molecular weight of 209.63 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-cyanobenzoate is sourced from PubChem (CID 14696600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).