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

C9H9NO — CID 10953664

IUPAC3-methyl-4H-1,2-benzoxazine
SMILESCC1=NOc2ccccc2C1
InChIInChI=1S/C9H9NO/c1-7-6-8-4-2-3-5-9(8)11-10-7/h2-5H,6H2,1H3
InChIKeyHOHIXOWHZILRBQ-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.00
Rot. Bonds

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

3-methyl-4H-1,2-benzoxazine (PubChem CID 10953664) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-methyl-4H-1,2-benzoxazine.

Molecular Properties

Compound Name3-methyl-4H-1,2-benzoxazine
PubChem CID10953664
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3-methyl-4H-1,2-benzoxazine
SMILESCC1=NOc2ccccc2C1
InChIInChI=1S/C9H9NO/c1-7-6-8-4-2-3-5-9(8)11-10-7/h2-5H,6H2,1H3
InChIKeyHOHIXOWHZILRBQ-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-1,2-benzoxazine?
The IUPAC name of 3-methyl-4H-1,2-benzoxazine (CID 10953664) is 3-methyl-4H-1,2-benzoxazine.
What is the SMILES notation for 3-methyl-4H-1,2-benzoxazine?
The canonical SMILES for 3-methyl-4H-1,2-benzoxazine is CC1=NOc2ccccc2C1.
What is the InChIKey of 3-methyl-4H-1,2-benzoxazine?
The InChIKey is HOHIXOWHZILRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-6-8-4-2-3-5-9(8)11-10-7/h2-5H,6H2,1H3.
What are the key properties of 3-methyl-4H-1,2-benzoxazine?
3-methyl-4H-1,2-benzoxazine has a molecular weight of 147.18 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-1,2-benzoxazine is sourced from PubChem (CID 10953664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).