ethyl 3-chloro-5-cyano-2-formylbenzoate

C11H8ClNO3 — CID 134650924

IUPACethyl 3-chloro-5-cyano-2-formylbenzoate
SMILESCCOC(=O)c1cc(C#N)cc(Cl)c1C=O
InChIInChI=1S/C11H8ClNO3/c1-2-16-11(15)8-3-7(5-13)4-10(12)9(8)6-14/h3-4,6H,2H2,1H3
InChIKeyXBXRALGEMWQFOB-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.20
Rot. Bonds3

About ethyl 3-chloro-5-cyano-2-formylbenzoate

ethyl 3-chloro-5-cyano-2-formylbenzoate (PubChem CID 134650924) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is ethyl 3-chloro-5-cyano-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-cyano-2-formylbenzoate
PubChem CID134650924
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Nameethyl 3-chloro-5-cyano-2-formylbenzoate
SMILESCCOC(=O)c1cc(C#N)cc(Cl)c1C=O
InChIInChI=1S/C11H8ClNO3/c1-2-16-11(15)8-3-7(5-13)4-10(12)9(8)6-14/h3-4,6H,2H2,1H3
InChIKeyXBXRALGEMWQFOB-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-chloro-5-cyano-3-formylbenzoate
CID 134650414
ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171004646
ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556
ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
CID 134642303
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile
CID 171017686
ethyl 5-cyano-3-fluoro-2-iodobenzoate
CID 131531973
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 5-chloro-2-cyano-4-methylbenzoate
CID 134651034
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-cyano-2-formylbenzoate?
The IUPAC name of ethyl 3-chloro-5-cyano-2-formylbenzoate (CID 134650924) is ethyl 3-chloro-5-cyano-2-formylbenzoate.
What is the SMILES notation for ethyl 3-chloro-5-cyano-2-formylbenzoate?
The canonical SMILES for ethyl 3-chloro-5-cyano-2-formylbenzoate is CCOC(=O)c1cc(C#N)cc(Cl)c1C=O.
What is the InChIKey of ethyl 3-chloro-5-cyano-2-formylbenzoate?
The InChIKey is XBXRALGEMWQFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-2-16-11(15)8-3-7(5-13)4-10(12)9(8)6-14/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 3-chloro-5-cyano-2-formylbenzoate?
ethyl 3-chloro-5-cyano-2-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 3-chloro-5-cyano-2-formylbenzoate is sourced from PubChem (CID 134650924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).