methyl 5-chloro-4-cyano-2-ethylbenzoate

C11H10ClNO2 — CID 134613450

IUPACmethyl 5-chloro-4-cyano-2-ethylbenzoate
SMILESCCc1cc(C#N)c(Cl)cc1C(=O)OC
InChIInChI=1S/C11H10ClNO2/c1-3-7-4-8(6-13)10(12)5-9(7)11(14)15-2/h4-5H,3H2,1-2H3
InChIKeyBENSAVCZDQEQAI-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.56
Rot. Bonds2

About methyl 5-chloro-4-cyano-2-ethylbenzoate

methyl 5-chloro-4-cyano-2-ethylbenzoate (PubChem CID 134613450) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 5-chloro-4-cyano-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-cyano-2-ethylbenzoate
PubChem CID134613450
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 5-chloro-4-cyano-2-ethylbenzoate
SMILESCCc1cc(C#N)c(Cl)cc1C(=O)OC
InChIInChI=1S/C11H10ClNO2/c1-3-7-4-8(6-13)10(12)5-9(7)11(14)15-2/h4-5H,3H2,1-2H3
InChIKeyBENSAVCZDQEQAI-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
2-(5-chloro-4-cyano-2-ethylphenyl)acetic acid
CID 131410900
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-cyano-2-ethylbenzoate?
The IUPAC name of methyl 5-chloro-4-cyano-2-ethylbenzoate (CID 134613450) is methyl 5-chloro-4-cyano-2-ethylbenzoate.
What is the SMILES notation for methyl 5-chloro-4-cyano-2-ethylbenzoate?
The canonical SMILES for methyl 5-chloro-4-cyano-2-ethylbenzoate is CCc1cc(C#N)c(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-4-cyano-2-ethylbenzoate?
The InChIKey is BENSAVCZDQEQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-3-7-4-8(6-13)10(12)5-9(7)11(14)15-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 5-chloro-4-cyano-2-ethylbenzoate?
methyl 5-chloro-4-cyano-2-ethylbenzoate has a molecular weight of 223.66 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-cyano-2-ethylbenzoate is sourced from PubChem (CID 134613450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).