4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid

C15H20ClNO3 — CID 174218233

IUPAC4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid
SMILESClc1cccc(C23CCCCC2OCCN3)c1.O=CO
InChIInChI=1S/C14H18ClNO.CH2O2/c15-12-5-3-4-11(10-12)14-7-2-1-6-13(14)17-9-8-16-14;2-1-3/h3-5,10,13,16H,1-2,6-9H2;1H,(H,2,3)
InChIKeyDJGQPNLGDMYALE-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.80
Rot. Bonds1

About 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid

4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid (PubChem CID 174218233) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid.

Molecular Properties

Compound Name4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid
PubChem CID174218233
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid
SMILESClc1cccc(C23CCCCC2OCCN3)c1.O=CO
InChIInChI=1S/C14H18ClNO.CH2O2/c15-12-5-3-4-11(10-12)14-7-2-1-6-13(14)17-9-8-16-14;2-1-3/h3-5,10,13,16H,1-2,6-9H2;1H,(H,2,3)
InChIKeyDJGQPNLGDMYALE-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.80
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 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid?
The IUPAC name of 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid (CID 174218233) is 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid.
What is the SMILES notation for 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid?
The canonical SMILES for 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid is Clc1cccc(C23CCCCC2OCCN3)c1.O=CO.
What is the InChIKey of 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid?
The InChIKey is DJGQPNLGDMYALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO.CH2O2/c15-12-5-3-4-11(10-12)14-7-2-1-6-13(14)17-9-8-16-14;2-1-3/h3-5,10,13,16H,1-2,6-9H2;1H,(H,2,3).
What are the key properties of 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid?
4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid has a molecular weight of 297.78 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid is sourced from PubChem (CID 174218233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).