ethyl 2-chloro-6-cyano-4-formylbenzoate

C11H8ClNO3 — CID 134650417

IUPACethyl 2-chloro-6-cyano-4-formylbenzoate
SMILESCCOC(=O)c1c(Cl)cc(C=O)cc1C#N
InChIInChI=1S/C11H8ClNO3/c1-2-16-11(15)10-8(5-13)3-7(6-14)4-9(10)12/h3-4,6H,2H2,1H3
InChIKeyCZFTYOCNGYDTGS-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-chloro-6-cyano-4-formylbenzoate

ethyl 2-chloro-6-cyano-4-formylbenzoate (PubChem CID 134650417) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is ethyl 2-chloro-6-cyano-4-formylbenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-6-cyano-4-formylbenzoate
PubChem CID134650417
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Nameethyl 2-chloro-6-cyano-4-formylbenzoate
SMILESCCOC(=O)c1c(Cl)cc(C=O)cc1C#N
InChIInChI=1S/C11H8ClNO3/c1-2-16-11(15)10-8(5-13)3-7(6-14)4-9(10)12/h3-4,6H,2H2,1H3
InChIKeyCZFTYOCNGYDTGS-UHFFFAOYSA-N
XLogP2.20
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-bromo-6-cyano-4-formylbenzoate
CID 121227738
ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 4-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650959
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
methyl 2-cyano-4-formyl-6-sulfanylbenzoate
CID 134647361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-cyano-4-formylbenzoate?
The IUPAC name of ethyl 2-chloro-6-cyano-4-formylbenzoate (CID 134650417) is ethyl 2-chloro-6-cyano-4-formylbenzoate.
What is the SMILES notation for ethyl 2-chloro-6-cyano-4-formylbenzoate?
The canonical SMILES for ethyl 2-chloro-6-cyano-4-formylbenzoate is CCOC(=O)c1c(Cl)cc(C=O)cc1C#N.
What is the InChIKey of ethyl 2-chloro-6-cyano-4-formylbenzoate?
The InChIKey is CZFTYOCNGYDTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-2-16-11(15)10-8(5-13)3-7(6-14)4-9(10)12/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-chloro-6-cyano-4-formylbenzoate?
ethyl 2-chloro-6-cyano-4-formylbenzoate has a molecular weight of 237.64 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-cyano-4-formylbenzoate is sourced from PubChem (CID 134650417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).