5-formylbenzene-1,3-dicarbonitrile

C9H4N2O — CID 643202

IUPAC5-formylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(C=O)c1
InChIInChI=1S/C9H4N2O/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,6H
InChIKeyTXKYUJKLEQNBAO-UHFFFAOYSA-N
MW156.14 g/mol
LogP1.24
Rot. Bonds1

About 5-formylbenzene-1,3-dicarbonitrile

5-formylbenzene-1,3-dicarbonitrile (PubChem CID 643202) has the molecular formula C9H4N2O and a molecular weight of 156.14 g/mol. Its IUPAC name is 5-formylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-formylbenzene-1,3-dicarbonitrile
PubChem CID643202
Molecular FormulaC9H4N2O
Molecular Weight156.14 g/mol
Exact Mass156.03
IUPAC Name5-formylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(C=O)c1
InChIInChI=1S/C9H4N2O/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,6H
InChIKeyTXKYUJKLEQNBAO-UHFFFAOYSA-N
XLogP1.24
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formylbenzene-1,3-dicarbonitrile?
The IUPAC name of 5-formylbenzene-1,3-dicarbonitrile (CID 643202) is 5-formylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-formylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-formylbenzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(C=O)c1.
What is the InChIKey of 5-formylbenzene-1,3-dicarbonitrile?
The InChIKey is TXKYUJKLEQNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,6H.
What are the key properties of 5-formylbenzene-1,3-dicarbonitrile?
5-formylbenzene-1,3-dicarbonitrile has a molecular weight of 156.14 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 643202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).