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

C9H13NO — CID 141035288

IUPAC3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine
SMILESCN1COC2=CC=CCC2C1
InChIInChI=1S/C9H13NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-3,5,8H,4,6-7H2,1H3
InChIKeyDSOJHHPIOCGLTL-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.37
Rot. Bonds

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

3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine (PubChem CID 141035288) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine
PubChem CID141035288
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine
SMILESCN1COC2=CC=CCC2C1
InChIInChI=1S/C9H13NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-3,5,8H,4,6-7H2,1H3
InChIKeyDSOJHHPIOCGLTL-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxycyclohexa-2,4-dien-1-yl)-N,N-dimethylmethanamine
CID 123396101
Ethene;3,7,8-trimethyl-2,4,4a,5-tetrahydro-1,3-benzoxazine
CID 141802776
Tert-butyl 2,4,4a,5-tetrahydro-1,3-benzoxazine-3-carboxylate
CID 172223669
1-(2-methoxy-6-methylidenecyclohexa-2,4-dien-1-yl)-N,N-dimethylmethanamine
CID 14591216
3,7,8-Trimethyl-2,4,4a,5-tetrahydro-1,3-benzoxazine
CID 141802777

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine?
The IUPAC name of 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine (CID 141035288) is 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine.
What is the SMILES notation for 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine?
The canonical SMILES for 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine is CN1COC2=CC=CCC2C1.
What is the InChIKey of 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine?
The InChIKey is DSOJHHPIOCGLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine?
3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine has a molecular weight of 151.21 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4,4a,5-tetrahydro-1,3-benzoxazine is sourced from PubChem (CID 141035288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).