ethyl 6-chloro-3-formyl-2-methylbenzoate

C11H11ClO3 — CID 171006023

IUPACethyl 6-chloro-3-formyl-2-methylbenzoate
SMILESCCOC(=O)c1c(Cl)ccc(C=O)c1C
InChIInChI=1S/C11H11ClO3/c1-3-15-11(14)10-7(2)8(6-13)4-5-9(10)12/h4-6H,3H2,1-2H3
InChIKeyPDVBRZSCYBUAEU-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.64
Rot. Bonds3

About ethyl 6-chloro-3-formyl-2-methylbenzoate

ethyl 6-chloro-3-formyl-2-methylbenzoate (PubChem CID 171006023) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is ethyl 6-chloro-3-formyl-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 6-chloro-3-formyl-2-methylbenzoate
PubChem CID171006023
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Nameethyl 6-chloro-3-formyl-2-methylbenzoate
SMILESCCOC(=O)c1c(Cl)ccc(C=O)c1C
InChIInChI=1S/C11H11ClO3/c1-3-15-11(14)10-7(2)8(6-13)4-5-9(10)12/h4-6H,3H2,1-2H3
InChIKeyPDVBRZSCYBUAEU-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
ethyl 4-chloro-2-formylpyridine-3-carboxylate
CID 86683157
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 2-(2-bromo-6-chloro-3-formylphenyl)acetate
CID 171006746
ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164894969
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-formyl-2-methylbenzoate?
The IUPAC name of ethyl 6-chloro-3-formyl-2-methylbenzoate (CID 171006023) is ethyl 6-chloro-3-formyl-2-methylbenzoate.
What is the SMILES notation for ethyl 6-chloro-3-formyl-2-methylbenzoate?
The canonical SMILES for ethyl 6-chloro-3-formyl-2-methylbenzoate is CCOC(=O)c1c(Cl)ccc(C=O)c1C.
What is the InChIKey of ethyl 6-chloro-3-formyl-2-methylbenzoate?
The InChIKey is PDVBRZSCYBUAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-3-15-11(14)10-7(2)8(6-13)4-5-9(10)12/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-formyl-2-methylbenzoate?
ethyl 6-chloro-3-formyl-2-methylbenzoate has a molecular weight of 226.66 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-formyl-2-methylbenzoate is sourced from PubChem (CID 171006023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).