4-ethoxy-3,5-diformylbenzonitrile

C11H9NO3 — CID 171031042

IUPAC4-ethoxy-3,5-diformylbenzonitrile
SMILESCCOc1c(C=O)cc(C#N)cc1C=O
InChIInChI=1S/C11H9NO3/c1-2-15-11-9(6-13)3-8(5-12)4-10(11)7-14/h3-4,6-7H,2H2,1H3
InChIKeyCGUBTDLEHQHQAX-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.58
Rot. Bonds4

About 4-ethoxy-3,5-diformylbenzonitrile

4-ethoxy-3,5-diformylbenzonitrile (PubChem CID 171031042) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-ethoxy-3,5-diformylbenzonitrile.

Molecular Properties

Compound Name4-ethoxy-3,5-diformylbenzonitrile
PubChem CID171031042
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name4-ethoxy-3,5-diformylbenzonitrile
SMILESCCOc1c(C=O)cc(C#N)cc1C=O
InChIInChI=1S/C11H9NO3/c1-2-15-11-9(6-13)3-8(5-12)4-10(11)7-14/h3-4,6-7H,2H2,1H3
InChIKeyCGUBTDLEHQHQAX-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

2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
3,4-diethoxy-2-fluoro-6-formylbenzonitrile
CID 23093710
ethyl 2-chloro-5-cyano-3-formylbenzoate
CID 134650414
4-formylnaphthalene-2-carbonitrile
CID 86010099
4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile
CID 110832178
2-ethoxy-4,6-diformylbenzonitrile
CID 171031040
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069
2,3-diethoxy-5-iodobenzaldehyde
CID 100582153
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
3-bromo-5-chloro-2-ethoxybenzaldehyde
CID 22134786
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,5-diformylbenzonitrile?
The IUPAC name of 4-ethoxy-3,5-diformylbenzonitrile (CID 171031042) is 4-ethoxy-3,5-diformylbenzonitrile.
What is the SMILES notation for 4-ethoxy-3,5-diformylbenzonitrile?
The canonical SMILES for 4-ethoxy-3,5-diformylbenzonitrile is CCOc1c(C=O)cc(C#N)cc1C=O.
What is the InChIKey of 4-ethoxy-3,5-diformylbenzonitrile?
The InChIKey is CGUBTDLEHQHQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-2-15-11-9(6-13)3-8(5-12)4-10(11)7-14/h3-4,6-7H,2H2,1H3.
What are the key properties of 4-ethoxy-3,5-diformylbenzonitrile?
4-ethoxy-3,5-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 4-ethoxy-3,5-diformylbenzonitrile is sourced from PubChem (CID 171031042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).