azepine-2,2-diol

C6H7NO2 — CID 174977805

IUPACazepine-2,2-diol
SMILESOC1(O)C=CC=CC=N1
InChIInChI=1S/C6H7NO2/c8-6(9)4-2-1-3-5-7-6/h1-5,8-9H
InChIKeyASCOUTVHRGNIBU-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.18
Rot. Bonds

About azepine-2,2-diol

azepine-2,2-diol (PubChem CID 174977805) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is azepine-2,2-diol.

Molecular Properties

Compound Nameazepine-2,2-diol
PubChem CID174977805
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Nameazepine-2,2-diol
SMILESOC1(O)C=CC=CC=N1
InChIInChI=1S/C6H7NO2/c8-6(9)4-2-1-3-5-7-6/h1-5,8-9H
InChIKeyASCOUTVHRGNIBU-UHFFFAOYSA-N
XLogP-0.18
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azepine-2,2-diol?
The IUPAC name of azepine-2,2-diol (CID 174977805) is azepine-2,2-diol.
What is the SMILES notation for azepine-2,2-diol?
The canonical SMILES for azepine-2,2-diol is OC1(O)C=CC=CC=N1.
What is the InChIKey of azepine-2,2-diol?
The InChIKey is ASCOUTVHRGNIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c8-6(9)4-2-1-3-5-7-6/h1-5,8-9H.
What are the key properties of azepine-2,2-diol?
azepine-2,2-diol has a molecular weight of 125.13 g/mol, XLogP of -0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepine-2,2-diol is sourced from PubChem (CID 174977805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).