ethyl 2,3-dichloro-4-cyanobenzoate

C10H7Cl2NO2 — CID 134651473

IUPACethyl 2,3-dichloro-4-cyanobenzoate
SMILESCCOC(=O)c1ccc(C#N)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl2NO2/c1-2-15-10(14)7-4-3-6(5-13)8(11)9(7)12/h3-4H,2H2,1H3
InChIKeyIAASRYLMNDTYHW-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.04
Rot. Bonds2

About ethyl 2,3-dichloro-4-cyanobenzoate

ethyl 2,3-dichloro-4-cyanobenzoate (PubChem CID 134651473) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is ethyl 2,3-dichloro-4-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2,3-dichloro-4-cyanobenzoate
PubChem CID134651473
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Nameethyl 2,3-dichloro-4-cyanobenzoate
SMILESCCOC(=O)c1ccc(C#N)c(Cl)c1Cl
InChIInChI=1S/C10H7Cl2NO2/c1-2-15-10(14)7-4-3-6(5-13)8(11)9(7)12/h3-4H,2H2,1H3
InChIKeyIAASRYLMNDTYHW-UHFFFAOYSA-N
XLogP3.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
CID 134650952
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dichloro-4-cyanobenzoate?
The IUPAC name of ethyl 2,3-dichloro-4-cyanobenzoate (CID 134651473) is ethyl 2,3-dichloro-4-cyanobenzoate.
What is the SMILES notation for ethyl 2,3-dichloro-4-cyanobenzoate?
The canonical SMILES for ethyl 2,3-dichloro-4-cyanobenzoate is CCOC(=O)c1ccc(C#N)c(Cl)c1Cl.
What is the InChIKey of ethyl 2,3-dichloro-4-cyanobenzoate?
The InChIKey is IAASRYLMNDTYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c1-2-15-10(14)7-4-3-6(5-13)8(11)9(7)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,3-dichloro-4-cyanobenzoate?
ethyl 2,3-dichloro-4-cyanobenzoate has a molecular weight of 244.08 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dichloro-4-cyanobenzoate is sourced from PubChem (CID 134651473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).