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

C11H8ClNO3 — CID 134650414

IUPACethyl 2-chloro-5-cyano-3-formylbenzoate
SMILESCCOC(=O)c1cc(C#N)cc(C=O)c1Cl
InChIInChI=1S/C11H8ClNO3/c1-2-16-11(15)9-4-7(5-13)3-8(6-14)10(9)12/h3-4,6H,2H2,1H3
InChIKeyRWAJRCJIHVEAKP-UHFFFAOYSA-N
MW237.64 g/mol
LogP2.20
Rot. Bonds3

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

ethyl 2-chloro-5-cyano-3-formylbenzoate (PubChem CID 134650414) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is ethyl 2-chloro-5-cyano-3-formylbenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-cyano-3-formylbenzoate
PubChem CID134650414
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Nameethyl 2-chloro-5-cyano-3-formylbenzoate
SMILESCCOC(=O)c1cc(C#N)cc(C=O)c1Cl
InChIInChI=1S/C11H8ClNO3/c1-2-16-11(15)9-4-7(5-13)3-8(6-14)10(9)12/h3-4,6H,2H2,1H3
InChIKeyRWAJRCJIHVEAKP-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 3-chloro-5-cyano-2-formylbenzoate
CID 134650924
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
CID 171017791
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
ethyl 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-cyano-3-formylbenzoate?
The IUPAC name of ethyl 2-chloro-5-cyano-3-formylbenzoate (CID 134650414) is ethyl 2-chloro-5-cyano-3-formylbenzoate.
What is the SMILES notation for ethyl 2-chloro-5-cyano-3-formylbenzoate?
The canonical SMILES for ethyl 2-chloro-5-cyano-3-formylbenzoate is CCOC(=O)c1cc(C#N)cc(C=O)c1Cl.
What is the InChIKey of ethyl 2-chloro-5-cyano-3-formylbenzoate?
The InChIKey is RWAJRCJIHVEAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-2-16-11(15)9-4-7(5-13)3-8(6-14)10(9)12/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-chloro-5-cyano-3-formylbenzoate?
ethyl 2-chloro-5-cyano-3-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-5-cyano-3-formylbenzoate is sourced from PubChem (CID 134650414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).