4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile

C10H10N2O — CID 12826553

IUPAC4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
SMILESCN1CC(C#N)Oc2ccccc21
InChIInChI=1S/C10H10N2O/c1-12-7-8(6-11)13-10-5-3-2-4-9(10)12/h2-5,8H,7H2,1H3
InChIKeyFTMJGTMFOINFNI-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.41
Rot. Bonds

About 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile

4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile (PubChem CID 12826553) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
PubChem CID12826553
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
SMILESCN1CC(C#N)Oc2ccccc21
InChIInChI=1S/C10H10N2O/c1-12-7-8(6-11)13-10-5-3-2-4-9(10)12/h2-5,8H,7H2,1H3
InChIKeyFTMJGTMFOINFNI-UHFFFAOYSA-N
XLogP1.41
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2,3-dihydro-1,4-benzoxazine-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 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile?
The IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile (CID 12826553) is 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile.
What is the SMILES notation for 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile?
The canonical SMILES for 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile is CN1CC(C#N)Oc2ccccc21.
What is the InChIKey of 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile?
The InChIKey is FTMJGTMFOINFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-12-7-8(6-11)13-10-5-3-2-4-9(10)12/h2-5,8H,7H2,1H3.
What are the key properties of 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile?
4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile is sourced from PubChem (CID 12826553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).