10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile

C13H12N2O4 — CID 166848613

IUPAC10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile
SMILESCN1C(=O)CCOc2cc3c(cc21)OC(C#N)CO3
InChIInChI=1S/C13H12N2O4/c1-15-9-4-12-11(18-7-8(6-14)19-12)5-10(9)17-3-2-13(15)16/h4-5,8H,2-3,7H2,1H3
InChIKeyQSAMQIJXUHIRLR-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.10
Rot. Bonds

About 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile

10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile (PubChem CID 166848613) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile.

Molecular Properties

Compound Name10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile
PubChem CID166848613
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile
SMILESCN1C(=O)CCOc2cc3c(cc21)OC(C#N)CO3
InChIInChI=1S/C13H12N2O4/c1-15-9-4-12-11(18-7-8(6-14)19-12)5-10(9)17-3-2-13(15)16/h4-5,8H,2-3,7H2,1H3
InChIKeyQSAMQIJXUHIRLR-UHFFFAOYSA-N
XLogP1.10
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile?
The IUPAC name of 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile (CID 166848613) is 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile.
What is the SMILES notation for 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile?
The canonical SMILES for 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile is CN1C(=O)CCOc2cc3c(cc21)OC(C#N)CO3.
What is the InChIKey of 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile?
The InChIKey is QSAMQIJXUHIRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-15-9-4-12-11(18-7-8(6-14)19-12)5-10(9)17-3-2-13(15)16/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile?
10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile has a molecular weight of 260.25 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-h][1,5]benzoxazepine-2-carbonitrile is sourced from PubChem (CID 166848613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).