3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile

C16H9N3O — CID 142436721

IUPAC3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(C2=Cc3ccccc3ON2)c1C#N
InChIInChI=1S/C16H9N3O/c17-9-12-5-3-6-13(14(12)10-18)15-8-11-4-1-2-7-16(11)20-19-15/h1-8,19H
InChIKeyMUAYXCWLPNRODA-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.83
Rot. Bonds1

About 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile

3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile (PubChem CID 142436721) has the molecular formula C16H9N3O and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile
PubChem CID142436721
Molecular FormulaC16H9N3O
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Name3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(C2=Cc3ccccc3ON2)c1C#N
InChIInChI=1S/C16H9N3O/c17-9-12-5-3-6-13(14(12)10-18)15-8-11-4-1-2-7-16(11)20-19-15/h1-8,19H
InChIKeyMUAYXCWLPNRODA-UHFFFAOYSA-N
XLogP2.83
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile (CID 142436721) is 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile is N#Cc1cccc(C2=Cc3ccccc3ON2)c1C#N.
What is the InChIKey of 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile?
The InChIKey is MUAYXCWLPNRODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O/c17-9-12-5-3-6-13(14(12)10-18)15-8-11-4-1-2-7-16(11)20-19-15/h1-8,19H.
What are the key properties of 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile?
3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile has a molecular weight of 259.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-1,2-benzoxazin-3-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 142436721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).