2H-3,1-benzoxazine-6-carbonitrile

C9H6N2O — CID 67278017

IUPAC2H-3,1-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)=COCN=2
InChIInChI=1S/C9H6N2O/c10-4-7-1-2-9-8(3-7)5-12-6-11-9/h1-3,5H,6H2
InChIKeyLLRQQKUAUYIBCZ-UHFFFAOYSA-N
MW158.16 g/mol
LogP-0.10
Rot. Bonds

About 2H-3,1-benzoxazine-6-carbonitrile

2H-3,1-benzoxazine-6-carbonitrile (PubChem CID 67278017) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 2H-3,1-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name2H-3,1-benzoxazine-6-carbonitrile
PubChem CID67278017
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name2H-3,1-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)=COCN=2
InChIInChI=1S/C9H6N2O/c10-4-7-1-2-9-8(3-7)5-12-6-11-9/h1-3,5H,6H2
InChIKeyLLRQQKUAUYIBCZ-UHFFFAOYSA-N
XLogP-0.10
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 ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-3,1-benzoxazine-6-carbonitrile?
The IUPAC name of 2H-3,1-benzoxazine-6-carbonitrile (CID 67278017) is 2H-3,1-benzoxazine-6-carbonitrile.
What is the SMILES notation for 2H-3,1-benzoxazine-6-carbonitrile?
The canonical SMILES for 2H-3,1-benzoxazine-6-carbonitrile is N#Cc1ccc2c(c1)=COCN=2.
What is the InChIKey of 2H-3,1-benzoxazine-6-carbonitrile?
The InChIKey is LLRQQKUAUYIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-4-7-1-2-9-8(3-7)5-12-6-11-9/h1-3,5H,6H2.
What are the key properties of 2H-3,1-benzoxazine-6-carbonitrile?
2H-3,1-benzoxazine-6-carbonitrile has a molecular weight of 158.16 g/mol, XLogP of -0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-3,1-benzoxazine-6-carbonitrile is sourced from PubChem (CID 67278017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).