1,3-diazepan-5-ol

C5H12N2O — CID 91224621

IUPAC1,3-diazepan-5-ol
SMILESOC1CCNCNC1
InChIInChI=1S/C5H12N2O/c8-5-1-2-6-4-7-3-5/h5-8H,1-4H2
InChIKeyWLQPPCDCFZOWJF-UHFFFAOYSA-N
MW116.16 g/mol
LogP-1.11
Rot. Bonds

About 1,3-diazepan-5-ol

1,3-diazepan-5-ol (PubChem CID 91224621) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 1,3-diazepan-5-ol.

Molecular Properties

Compound Name1,3-diazepan-5-ol
PubChem CID91224621
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name1,3-diazepan-5-ol
SMILESOC1CCNCNC1
InChIInChI=1S/C5H12N2O/c8-5-1-2-6-4-7-3-5/h5-8H,1-4H2
InChIKeyWLQPPCDCFZOWJF-UHFFFAOYSA-N
XLogP-1.11
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazepan-5-ol?
The IUPAC name of 1,3-diazepan-5-ol (CID 91224621) is 1,3-diazepan-5-ol.
What is the SMILES notation for 1,3-diazepan-5-ol?
The canonical SMILES for 1,3-diazepan-5-ol is OC1CCNCNC1.
What is the InChIKey of 1,3-diazepan-5-ol?
The InChIKey is WLQPPCDCFZOWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c8-5-1-2-6-4-7-3-5/h5-8H,1-4H2.
What are the key properties of 1,3-diazepan-5-ol?
1,3-diazepan-5-ol has a molecular weight of 116.16 g/mol, XLogP of -1.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazepan-5-ol is sourced from PubChem (CID 91224621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).