4-methyl-2H-1,3-benzoxazine

C9H9NO — CID 129065848

IUPAC4-methyl-2H-1,3-benzoxazine
SMILESCC1=NCOc2ccccc21
InChIInChI=1S/C9H9NO/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-5H,6H2,1H3
InChIKeyJZDIESCQMUXLRY-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.85
Rot. Bonds

About 4-methyl-2H-1,3-benzoxazine

4-methyl-2H-1,3-benzoxazine (PubChem CID 129065848) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-methyl-2H-1,3-benzoxazine.

Molecular Properties

Compound Name4-methyl-2H-1,3-benzoxazine
PubChem CID129065848
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-methyl-2H-1,3-benzoxazine
SMILESCC1=NCOc2ccccc21
InChIInChI=1S/C9H9NO/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-5H,6H2,1H3
InChIKeyJZDIESCQMUXLRY-UHFFFAOYSA-N
XLogP1.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2H-1,3-benzoxazine?
The IUPAC name of 4-methyl-2H-1,3-benzoxazine (CID 129065848) is 4-methyl-2H-1,3-benzoxazine.
What is the SMILES notation for 4-methyl-2H-1,3-benzoxazine?
The canonical SMILES for 4-methyl-2H-1,3-benzoxazine is CC1=NCOc2ccccc21.
What is the InChIKey of 4-methyl-2H-1,3-benzoxazine?
The InChIKey is JZDIESCQMUXLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-5H,6H2,1H3.
What are the key properties of 4-methyl-2H-1,3-benzoxazine?
4-methyl-2H-1,3-benzoxazine has a molecular weight of 147.18 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2H-1,3-benzoxazine is sourced from PubChem (CID 129065848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).