ethyl 5-chloro-2-cyano-4-methylbenzoate

C11H10ClNO2 — CID 134651034

IUPACethyl 5-chloro-2-cyano-4-methylbenzoate
SMILESCCOC(=O)c1cc(Cl)c(C)cc1C#N
InChIInChI=1S/C11H10ClNO2/c1-3-15-11(14)9-5-10(12)7(2)4-8(9)6-13/h4-5H,3H2,1-2H3
InChIKeyFBSUPNOFMSKNTK-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.70
Rot. Bonds2

About ethyl 5-chloro-2-cyano-4-methylbenzoate

ethyl 5-chloro-2-cyano-4-methylbenzoate (PubChem CID 134651034) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is ethyl 5-chloro-2-cyano-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-cyano-4-methylbenzoate
PubChem CID134651034
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Nameethyl 5-chloro-2-cyano-4-methylbenzoate
SMILESCCOC(=O)c1cc(Cl)c(C)cc1C#N
InChIInChI=1S/C11H10ClNO2/c1-3-15-11(14)9-5-10(12)7(2)4-8(9)6-13/h4-5H,3H2,1-2H3
InChIKeyFBSUPNOFMSKNTK-UHFFFAOYSA-N
XLogP2.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-cyano-4-methylbenzoate?
The IUPAC name of ethyl 5-chloro-2-cyano-4-methylbenzoate (CID 134651034) is ethyl 5-chloro-2-cyano-4-methylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-cyano-4-methylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-cyano-4-methylbenzoate is CCOC(=O)c1cc(Cl)c(C)cc1C#N.
What is the InChIKey of ethyl 5-chloro-2-cyano-4-methylbenzoate?
The InChIKey is FBSUPNOFMSKNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-3-15-11(14)9-5-10(12)7(2)4-8(9)6-13/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-2-cyano-4-methylbenzoate?
ethyl 5-chloro-2-cyano-4-methylbenzoate has a molecular weight of 223.66 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-cyano-4-methylbenzoate is sourced from PubChem (CID 134651034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).