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

C9H13NO — CID 130321857

IUPAC7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
SMILESCC1=CCC2NCCOC2=C1
InChIInChI=1S/C9H13NO/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2,6,8,10H,3-5H2,1H3
InChIKeyOVJXPSLHGJARHQ-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.21
Rot. Bonds

About 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine

7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine (PubChem CID 130321857) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
PubChem CID130321857
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine
SMILESCC1=CCC2NCCOC2=C1
InChIInChI=1S/C9H13NO/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2,6,8,10H,3-5H2,1H3
InChIKeyOVJXPSLHGJARHQ-UHFFFAOYSA-N
XLogP1.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine (CID 130321857) is 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine is CC1=CCC2NCCOC2=C1.
What is the InChIKey of 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is OVJXPSLHGJARHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2,6,8,10H,3-5H2,1H3.
What are the key properties of 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine?
7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 151.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,4,4a,5-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 130321857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).