2H-1,3-benzoxazine-2-carbonitrile

C9H6N2O — CID 141167030

IUPAC2H-1,3-benzoxazine-2-carbonitrile
SMILESN#CC1N=Cc2ccccc2O1
InChIInChI=1S/C9H6N2O/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6,9H
InChIKeyJPVNZDAXJGWSKV-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.35
Rot. Bonds

About 2H-1,3-benzoxazine-2-carbonitrile

2H-1,3-benzoxazine-2-carbonitrile (PubChem CID 141167030) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 2H-1,3-benzoxazine-2-carbonitrile.

Molecular Properties

Compound Name2H-1,3-benzoxazine-2-carbonitrile
PubChem CID141167030
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name2H-1,3-benzoxazine-2-carbonitrile
SMILESN#CC1N=Cc2ccccc2O1
InChIInChI=1S/C9H6N2O/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6,9H
InChIKeyJPVNZDAXJGWSKV-UHFFFAOYSA-N
XLogP1.35
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-1,3-benzoxazine-2-carbonitrile?
The IUPAC name of 2H-1,3-benzoxazine-2-carbonitrile (CID 141167030) is 2H-1,3-benzoxazine-2-carbonitrile.
What is the SMILES notation for 2H-1,3-benzoxazine-2-carbonitrile?
The canonical SMILES for 2H-1,3-benzoxazine-2-carbonitrile is N#CC1N=Cc2ccccc2O1.
What is the InChIKey of 2H-1,3-benzoxazine-2-carbonitrile?
The InChIKey is JPVNZDAXJGWSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6,9H.
What are the key properties of 2H-1,3-benzoxazine-2-carbonitrile?
2H-1,3-benzoxazine-2-carbonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-benzoxazine-2-carbonitrile is sourced from PubChem (CID 141167030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).