2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile

C9H6N2O2 — CID 170902602

IUPAC2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile
SMILESN#Cc1cccc2c1NC(=O)OC2
InChIInChI=1S/C9H6N2O2/c10-4-6-2-1-3-7-5-13-9(12)11-8(6)7/h1-3H,5H2,(H,11,12)
InChIKeyZLESXOMLGPPCJC-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.62
Rot. Bonds

About 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile

2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile (PubChem CID 170902602) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile.

Molecular Properties

Compound Name2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile
PubChem CID170902602
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile
SMILESN#Cc1cccc2c1NC(=O)OC2
InChIInChI=1S/C9H6N2O2/c10-4-6-2-1-3-7-5-13-9(12)11-8(6)7/h1-3H,5H2,(H,11,12)
InChIKeyZLESXOMLGPPCJC-UHFFFAOYSA-N
XLogP1.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile?
The IUPAC name of 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile (CID 170902602) is 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile.
What is the SMILES notation for 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile?
The canonical SMILES for 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile is N#Cc1cccc2c1NC(=O)OC2.
What is the InChIKey of 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile?
The InChIKey is ZLESXOMLGPPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-4-6-2-1-3-7-5-13-9(12)11-8(6)7/h1-3H,5H2,(H,11,12).
What are the key properties of 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile?
2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile has a molecular weight of 174.16 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1,4-dihydro-3,1-benzoxazine-8-carbonitrile is sourced from PubChem (CID 170902602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).