2H-oxazine-3-carbonitrile

C5H4N2O — CID 154161101

IUPAC2H-oxazine-3-carbonitrile
SMILESN#CC1=CC=CON1
InChIInChI=1S/C5H4N2O/c6-4-5-2-1-3-8-7-5/h1-3,7H
InChIKeySNVQRYDXBVQILP-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.44
Rot. Bonds

About 2H-oxazine-3-carbonitrile

2H-oxazine-3-carbonitrile (PubChem CID 154161101) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 2H-oxazine-3-carbonitrile.

Molecular Properties

Compound Name2H-oxazine-3-carbonitrile
PubChem CID154161101
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name2H-oxazine-3-carbonitrile
SMILESN#CC1=CC=CON1
InChIInChI=1S/C5H4N2O/c6-4-5-2-1-3-8-7-5/h1-3,7H
InChIKeySNVQRYDXBVQILP-UHFFFAOYSA-N
XLogP0.44
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-oxazine-3-carbonitrile?
The IUPAC name of 2H-oxazine-3-carbonitrile (CID 154161101) is 2H-oxazine-3-carbonitrile.
What is the SMILES notation for 2H-oxazine-3-carbonitrile?
The canonical SMILES for 2H-oxazine-3-carbonitrile is N#CC1=CC=CON1.
What is the InChIKey of 2H-oxazine-3-carbonitrile?
The InChIKey is SNVQRYDXBVQILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c6-4-5-2-1-3-8-7-5/h1-3,7H.
What are the key properties of 2H-oxazine-3-carbonitrile?
2H-oxazine-3-carbonitrile has a molecular weight of 108.10 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-oxazine-3-carbonitrile is sourced from PubChem (CID 154161101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).