3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine

C9H13NO — CID 130285236

IUPAC3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine
SMILESCN1COC2=C(CCC=C2)C1
InChIInChI=1S/C9H13NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h3,5H,2,4,6-7H2,1H3
InChIKeyKZHYLLLWCUXPQC-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.51
Rot. Bonds

About 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine

3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine (PubChem CID 130285236) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine
PubChem CID130285236
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine
SMILESCN1COC2=C(CCC=C2)C1
InChIInChI=1S/C9H13NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h3,5H,2,4,6-7H2,1H3
InChIKeyKZHYLLLWCUXPQC-UHFFFAOYSA-N
XLogP1.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine?
The IUPAC name of 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine (CID 130285236) is 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine.
What is the SMILES notation for 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine?
The canonical SMILES for 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine is CN1COC2=C(CCC=C2)C1.
What is the InChIKey of 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine?
The InChIKey is KZHYLLLWCUXPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h3,5H,2,4,6-7H2,1H3.
What are the key properties of 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine?
3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine has a molecular weight of 151.21 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4,5,6-tetrahydro-1,3-benzoxazine is sourced from PubChem (CID 130285236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).