methyl 2-cyano-5-ethyl-4-formylbenzoate

C12H11NO3 — CID 134613935

IUPACmethyl 2-cyano-5-ethyl-4-formylbenzoate
SMILESCCc1cc(C(=O)OC)c(C#N)cc1C=O
InChIInChI=1S/C12H11NO3/c1-3-8-5-11(12(15)16-2)9(6-13)4-10(8)7-14/h4-5,7H,3H2,1-2H3
InChIKeyUCWJBEISVBVCCK-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.72
Rot. Bonds3

About methyl 2-cyano-5-ethyl-4-formylbenzoate

methyl 2-cyano-5-ethyl-4-formylbenzoate (PubChem CID 134613935) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2-cyano-5-ethyl-4-formylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-ethyl-4-formylbenzoate
PubChem CID134613935
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 2-cyano-5-ethyl-4-formylbenzoate
SMILESCCc1cc(C(=O)OC)c(C#N)cc1C=O
InChIInChI=1S/C12H11NO3/c1-3-8-5-11(12(15)16-2)9(6-13)4-10(8)7-14/h4-5,7H,3H2,1-2H3
InChIKeyUCWJBEISVBVCCK-UHFFFAOYSA-N
XLogP1.72
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.72
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-cyano-5-ethyl-4-formylbenzoate
CID 134614950
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-ethyl-4-formylbenzoate?
The IUPAC name of methyl 2-cyano-5-ethyl-4-formylbenzoate (CID 134613935) is methyl 2-cyano-5-ethyl-4-formylbenzoate.
What is the SMILES notation for methyl 2-cyano-5-ethyl-4-formylbenzoate?
The canonical SMILES for methyl 2-cyano-5-ethyl-4-formylbenzoate is CCc1cc(C(=O)OC)c(C#N)cc1C=O.
What is the InChIKey of methyl 2-cyano-5-ethyl-4-formylbenzoate?
The InChIKey is UCWJBEISVBVCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-3-8-5-11(12(15)16-2)9(6-13)4-10(8)7-14/h4-5,7H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-5-ethyl-4-formylbenzoate?
methyl 2-cyano-5-ethyl-4-formylbenzoate has a molecular weight of 217.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-ethyl-4-formylbenzoate is sourced from PubChem (CID 134613935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).