3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid

C9H17NO3 — CID 175917242

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid
SMILESC1CCC2OCCNC2C1.O=CO
InChIInChI=1S/C8H15NO.CH2O2/c1-2-4-8-7(3-1)9-5-6-10-8;2-1-3/h7-9H,1-6H2;1H,(H,2,3)
InChIKeyYHQBDOSJDDCLMZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.62
Rot. Bonds

About 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid

3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid (PubChem CID 175917242) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid
PubChem CID175917242
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid
SMILESC1CCC2OCCNC2C1.O=CO
InChIInChI=1S/C8H15NO.CH2O2/c1-2-4-8-7(3-1)9-5-6-10-8;2-1-3/h7-9H,1-6H2;1H,(H,2,3)
InChIKeyYHQBDOSJDDCLMZ-UHFFFAOYSA-N
XLogP0.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid (CID 175917242) is 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid is C1CCC2OCCNC2C1.O=CO.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid?
The InChIKey is YHQBDOSJDDCLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.CH2O2/c1-2-4-8-7(3-1)9-5-6-10-8;2-1-3/h7-9H,1-6H2;1H,(H,2,3).
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid?
3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid has a molecular weight of 187.24 g/mol, XLogP of 0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine;formic acid is sourced from PubChem (CID 175917242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).