2-ethoxy-4,6-diformylbenzonitrile

C11H9NO3 — CID 171031040

IUPAC2-ethoxy-4,6-diformylbenzonitrile
SMILESCCOc1cc(C=O)cc(C=O)c1C#N
InChIInChI=1S/C11H9NO3/c1-2-15-11-4-8(6-13)3-9(7-14)10(11)5-12/h3-4,6-7H,2H2,1H3
InChIKeyVWGNASVGHKBORH-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.58
Rot. Bonds4

About 2-ethoxy-4,6-diformylbenzonitrile

2-ethoxy-4,6-diformylbenzonitrile (PubChem CID 171031040) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-ethoxy-4,6-diformylbenzonitrile.

Molecular Properties

Compound Name2-ethoxy-4,6-diformylbenzonitrile
PubChem CID171031040
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-ethoxy-4,6-diformylbenzonitrile
SMILESCCOc1cc(C=O)cc(C=O)c1C#N
InChIInChI=1S/C11H9NO3/c1-2-15-11-4-8(6-13)3-9(7-14)10(11)5-12/h3-4,6-7H,2H2,1H3
InChIKeyVWGNASVGHKBORH-UHFFFAOYSA-N
XLogP1.58
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.58
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

5-ethoxy-4-methylbenzene-1,3-dicarbaldehyde
CID 139667208
3,4-diethoxy-2-fluoro-6-formylbenzonitrile
CID 23093710
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025
4-ethoxy-3,5-diformylbenzonitrile
CID 171031042
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3-chloro-5-ethoxy-4-fluorobenzaldehyde
CID 164895508
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
2,6-diethoxybenzonitrile
CID 3018118
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4,6-diformylbenzonitrile?
The IUPAC name of 2-ethoxy-4,6-diformylbenzonitrile (CID 171031040) is 2-ethoxy-4,6-diformylbenzonitrile.
What is the SMILES notation for 2-ethoxy-4,6-diformylbenzonitrile?
The canonical SMILES for 2-ethoxy-4,6-diformylbenzonitrile is CCOc1cc(C=O)cc(C=O)c1C#N.
What is the InChIKey of 2-ethoxy-4,6-diformylbenzonitrile?
The InChIKey is VWGNASVGHKBORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-2-15-11-4-8(6-13)3-9(7-14)10(11)5-12/h3-4,6-7H,2H2,1H3.
What are the key properties of 2-ethoxy-4,6-diformylbenzonitrile?
2-ethoxy-4,6-diformylbenzonitrile has a molecular weight of 203.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4,6-diformylbenzonitrile is sourced from PubChem (CID 171031040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).