pyran-2,2-diamine

C5H8N2O — CID 23454225

IUPACpyran-2,2-diamine
SMILESNC1(N)C=CC=CO1
InChIInChI=1S/C5H8N2O/c6-5(7)3-1-2-4-8-5/h1-4H,6-7H2
InChIKeyMIBRYFSWRINYPF-UHFFFAOYSA-N
MW112.13 g/mol
LogP-0.34
Rot. Bonds

About pyran-2,2-diamine

pyran-2,2-diamine (PubChem CID 23454225) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is pyran-2,2-diamine.

Molecular Properties

Compound Namepyran-2,2-diamine
PubChem CID23454225
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Namepyran-2,2-diamine
SMILESNC1(N)C=CC=CO1
InChIInChI=1S/C5H8N2O/c6-5(7)3-1-2-4-8-5/h1-4H,6-7H2
InChIKeyMIBRYFSWRINYPF-UHFFFAOYSA-N
XLogP-0.34
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.34
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 pyran-2,2-diamine?
The IUPAC name of pyran-2,2-diamine (CID 23454225) is pyran-2,2-diamine.
What is the SMILES notation for pyran-2,2-diamine?
The canonical SMILES for pyran-2,2-diamine is NC1(N)C=CC=CO1.
What is the InChIKey of pyran-2,2-diamine?
The InChIKey is MIBRYFSWRINYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c6-5(7)3-1-2-4-8-5/h1-4H,6-7H2.
What are the key properties of pyran-2,2-diamine?
pyran-2,2-diamine has a molecular weight of 112.13 g/mol, XLogP of -0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyran-2,2-diamine is sourced from PubChem (CID 23454225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).