azepane-4,4-diol

C6H13NO2 — CID 153445215

IUPACazepane-4,4-diol
SMILESOC1(O)CCCNCC1
InChIInChI=1S/C6H13NO2/c8-6(9)2-1-4-7-5-3-6/h7-9H,1-5H2
InChIKeyXJIYOSKFVFSEAH-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.56
Rot. Bonds

About azepane-4,4-diol

azepane-4,4-diol (PubChem CID 153445215) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is azepane-4,4-diol.

Molecular Properties

Compound Nameazepane-4,4-diol
PubChem CID153445215
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Nameazepane-4,4-diol
SMILESOC1(O)CCCNCC1
InChIInChI=1S/C6H13NO2/c8-6(9)2-1-4-7-5-3-6/h7-9H,1-5H2
InChIKeyXJIYOSKFVFSEAH-UHFFFAOYSA-N
XLogP-0.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
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 azepane-4,4-diol?
The IUPAC name of azepane-4,4-diol (CID 153445215) is azepane-4,4-diol.
What is the SMILES notation for azepane-4,4-diol?
The canonical SMILES for azepane-4,4-diol is OC1(O)CCCNCC1.
What is the InChIKey of azepane-4,4-diol?
The InChIKey is XJIYOSKFVFSEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c8-6(9)2-1-4-7-5-3-6/h7-9H,1-5H2.
What are the key properties of azepane-4,4-diol?
azepane-4,4-diol has a molecular weight of 131.18 g/mol, XLogP of -0.56, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepane-4,4-diol is sourced from PubChem (CID 153445215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).