6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide

C9H13NO2 — CID 163597942

IUPAC6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide
SMILESCC1C=CC=C([NH+](C)[O-])C=C1O
InChIInChI=1S/C9H13NO2/c1-7-4-3-5-8(10(2)12)6-9(7)11/h3-7,10-11H,1-2H3
InChIKeyGVCMLBCCVVQIPT-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.53
Rot. Bonds1

About 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide

6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide (PubChem CID 163597942) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide.

Molecular Properties

Compound Name6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide
PubChem CID163597942
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide
SMILESCC1C=CC=C([NH+](C)[O-])C=C1O
InChIInChI=1S/C9H13NO2/c1-7-4-3-5-8(10(2)12)6-9(7)11/h3-7,10-11H,1-2H3
InChIKeyGVCMLBCCVVQIPT-UHFFFAOYSA-N
XLogP0.53
TPSA47.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(Methylamino)cyclohepta-1,3,5-trien-1-ol
CID 143531361
3-[Hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate
CID 163597943

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide?
The IUPAC name of 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide (CID 163597942) is 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide.
What is the SMILES notation for 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide?
The canonical SMILES for 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide is CC1C=CC=C([NH+](C)[O-])C=C1O.
What is the InChIKey of 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide?
The InChIKey is GVCMLBCCVVQIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7-4-3-5-8(10(2)12)6-9(7)11/h3-7,10-11H,1-2H3.
What are the key properties of 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide?
6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide has a molecular weight of 167.21 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide is sourced from PubChem (CID 163597942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).