methyl 3-chloro-4-cyano-5-ethylbenzoate

C11H10ClNO2 — CID 134613804

IUPACmethyl 3-chloro-4-cyano-5-ethylbenzoate
SMILESCCc1cc(C(=O)OC)cc(Cl)c1C#N
InChIInChI=1S/C11H10ClNO2/c1-3-7-4-8(11(14)15-2)5-10(12)9(7)6-13/h4-5H,3H2,1-2H3
InChIKeyNBRUVYHUTCKXCL-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.56
Rot. Bonds2

About methyl 3-chloro-4-cyano-5-ethylbenzoate

methyl 3-chloro-4-cyano-5-ethylbenzoate (PubChem CID 134613804) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 3-chloro-4-cyano-5-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-cyano-5-ethylbenzoate
PubChem CID134613804
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 3-chloro-4-cyano-5-ethylbenzoate
SMILESCCc1cc(C(=O)OC)cc(Cl)c1C#N
InChIInChI=1S/C11H10ClNO2/c1-3-7-4-8(11(14)15-2)5-10(12)9(7)6-13/h4-5H,3H2,1-2H3
InChIKeyNBRUVYHUTCKXCL-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 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 3-chloro-4-cyano-5-formylbenzoate
CID 131449655
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707
methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
CID 134646019
methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131319566
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-cyano-5-ethylbenzoate?
The IUPAC name of methyl 3-chloro-4-cyano-5-ethylbenzoate (CID 134613804) is methyl 3-chloro-4-cyano-5-ethylbenzoate.
What is the SMILES notation for methyl 3-chloro-4-cyano-5-ethylbenzoate?
The canonical SMILES for methyl 3-chloro-4-cyano-5-ethylbenzoate is CCc1cc(C(=O)OC)cc(Cl)c1C#N.
What is the InChIKey of methyl 3-chloro-4-cyano-5-ethylbenzoate?
The InChIKey is NBRUVYHUTCKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-3-7-4-8(11(14)15-2)5-10(12)9(7)6-13/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-chloro-4-cyano-5-ethylbenzoate?
methyl 3-chloro-4-cyano-5-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 3-chloro-4-cyano-5-ethylbenzoate is sourced from PubChem (CID 134613804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).