[3-(azidomethyl)diazirin-3-yl]methanol

C3H5N5O — CID 169220480

IUPAC[3-(azidomethyl)diazirin-3-yl]methanol
SMILES[N-]=[N+]=NCC1(CO)N=N1
InChIInChI=1S/C3H5N5O/c4-8-5-1-3(2-9)6-7-3/h9H,1-2H2
InChIKeyLZQUFMNPBQRNBN-UHFFFAOYSA-N
MW127.11 g/mol
LogP0.45
Rot. Bonds3

About [3-(azidomethyl)diazirin-3-yl]methanol

[3-(azidomethyl)diazirin-3-yl]methanol (PubChem CID 169220480) has the molecular formula C3H5N5O and a molecular weight of 127.11 g/mol. Its IUPAC name is [3-(azidomethyl)diazirin-3-yl]methanol.

Molecular Properties

Compound Name[3-(azidomethyl)diazirin-3-yl]methanol
PubChem CID169220480
Molecular FormulaC3H5N5O
Molecular Weight127.11 g/mol
Exact Mass127.05
IUPAC Name[3-(azidomethyl)diazirin-3-yl]methanol
SMILES[N-]=[N+]=NCC1(CO)N=N1
InChIInChI=1S/C3H5N5O/c4-8-5-1-3(2-9)6-7-3/h9H,1-2H2
InChIKeyLZQUFMNPBQRNBN-UHFFFAOYSA-N
XLogP0.45
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.11
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(azidomethyl)diazirin-3-yl]methanol?
The IUPAC name of [3-(azidomethyl)diazirin-3-yl]methanol (CID 169220480) is [3-(azidomethyl)diazirin-3-yl]methanol.
What is the SMILES notation for [3-(azidomethyl)diazirin-3-yl]methanol?
The canonical SMILES for [3-(azidomethyl)diazirin-3-yl]methanol is [N-]=[N+]=NCC1(CO)N=N1.
What is the InChIKey of [3-(azidomethyl)diazirin-3-yl]methanol?
The InChIKey is LZQUFMNPBQRNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N5O/c4-8-5-1-3(2-9)6-7-3/h9H,1-2H2.
What are the key properties of [3-(azidomethyl)diazirin-3-yl]methanol?
[3-(azidomethyl)diazirin-3-yl]methanol has a molecular weight of 127.11 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azidomethyl)diazirin-3-yl]methanol is sourced from PubChem (CID 169220480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).