3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile

C9H8N2O — CID 53403839

IUPAC3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCN2
InChIInChI=1S/C9H8N2O/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,11H,3-4H2
InChIKeyKUAQDDWUSDXYKD-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.36
Rot. Bonds

About 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile

3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile (PubChem CID 53403839) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
PubChem CID53403839
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCN2
InChIInChI=1S/C9H8N2O/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,11H,3-4H2
InChIKeyKUAQDDWUSDXYKD-UHFFFAOYSA-N
XLogP1.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile (CID 53403839) is 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile is N#Cc1ccc2c(c1)OCCN2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile?
The InChIKey is KUAQDDWUSDXYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,11H,3-4H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile?
3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile has a molecular weight of 160.18 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile is sourced from PubChem (CID 53403839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).