4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine

C8H11NO — CID 123582196

IUPAC4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine
SMILESC1=CC2C=NCOC2CC1
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,5,7-8H,2,4,6H2
InChIKeyZXPBGBHYLRIKJJ-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.38
Rot. Bonds

About 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine

4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine (PubChem CID 123582196) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine.

Molecular Properties

Compound Name4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine
PubChem CID123582196
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine
SMILESC1=CC2C=NCOC2CC1
InChIInChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,5,7-8H,2,4,6H2
InChIKeyZXPBGBHYLRIKJJ-UHFFFAOYSA-N
XLogP1.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethane;7-oxabicyclo[4.1.0]hept-2-ene
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3a,4,5,7a-tetrahydrobenzotrioxole
CID 102201787
1-methyl-3a,6,7,7a-tetrahydroindazole
CID 119054653
(3aR,7aS)-3-ethyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11147938
2,3,3a,6,7,7a-hexahydro-1,2-benzoxazole
CID 54506854
(3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole
CID 124844099
7,8,9-trioxabicyclo[4.2.1]non-2-ene
CID 102201788
(3aR,7aS)-3-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11446892
1-iodo-4a,7,8,8a-tetrahydroisoquinoline
CID 70994318
(1S,10E,12R)-2,13-dioxabicyclo[10.4.0]hexadec-10-ene
CID 10727868
(3S)-3-methylcyclopentene
CID 11018803

Frequently Asked Questions

What is the IUPAC name of 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine?
The IUPAC name of 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine (CID 123582196) is 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine.
What is the SMILES notation for 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine?
The canonical SMILES for 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine is C1=CC2C=NCOC2CC1.
What is the InChIKey of 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine?
The InChIKey is ZXPBGBHYLRIKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-4-8-7(3-1)5-9-6-10-8/h1,3,5,7-8H,2,4,6H2.
What are the key properties of 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine?
4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine has a molecular weight of 137.18 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine is sourced from PubChem (CID 123582196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).