ethyl 6-cyano-3-formyl-2-methoxybenzoate

C12H11NO4 — CID 134643564

IUPACethyl 6-cyano-3-formyl-2-methoxybenzoate
SMILESCCOC(=O)c1c(C#N)ccc(C=O)c1OC
InChIInChI=1S/C12H11NO4/c1-3-17-12(15)10-8(6-13)4-5-9(7-14)11(10)16-2/h4-5,7H,3H2,1-2H3
InChIKeyUTWVHFDHPZFSFN-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.56
Rot. Bonds4

About ethyl 6-cyano-3-formyl-2-methoxybenzoate

ethyl 6-cyano-3-formyl-2-methoxybenzoate (PubChem CID 134643564) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 6-cyano-3-formyl-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 6-cyano-3-formyl-2-methoxybenzoate
PubChem CID134643564
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 6-cyano-3-formyl-2-methoxybenzoate
SMILESCCOC(=O)c1c(C#N)ccc(C=O)c1OC
InChIInChI=1S/C12H11NO4/c1-3-17-12(15)10-8(6-13)4-5-9(7-14)11(10)16-2/h4-5,7H,3H2,1-2H3
InChIKeyUTWVHFDHPZFSFN-UHFFFAOYSA-N
XLogP1.56
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
CID 134642232
ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
3,4-diformyl-2-methoxybenzonitrile
CID 171028234
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-3-formyl-2-methoxybenzoate?
The IUPAC name of ethyl 6-cyano-3-formyl-2-methoxybenzoate (CID 134643564) is ethyl 6-cyano-3-formyl-2-methoxybenzoate.
What is the SMILES notation for ethyl 6-cyano-3-formyl-2-methoxybenzoate?
The canonical SMILES for ethyl 6-cyano-3-formyl-2-methoxybenzoate is CCOC(=O)c1c(C#N)ccc(C=O)c1OC.
What is the InChIKey of ethyl 6-cyano-3-formyl-2-methoxybenzoate?
The InChIKey is UTWVHFDHPZFSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-3-17-12(15)10-8(6-13)4-5-9(7-14)11(10)16-2/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 6-cyano-3-formyl-2-methoxybenzoate?
ethyl 6-cyano-3-formyl-2-methoxybenzoate has a molecular weight of 233.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-3-formyl-2-methoxybenzoate is sourced from PubChem (CID 134643564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).