(3,3-diaminooxiran-2-yl)methanol

C3H8N2O2 — CID 174366808

IUPAC(3,3-diaminooxiran-2-yl)methanol
SMILESNC1(N)OC1CO
InChIInChI=1S/C3H8N2O2/c4-3(5)2(1-6)7-3/h2,6H,1,4-5H2
InChIKeyVHBPVKKSSYMYDZ-UHFFFAOYSA-N
MW104.11 g/mol
LogP-2.05
Rot. Bonds1

About (3,3-diaminooxiran-2-yl)methanol

(3,3-diaminooxiran-2-yl)methanol (PubChem CID 174366808) has the molecular formula C3H8N2O2 and a molecular weight of 104.11 g/mol. Its IUPAC name is (3,3-diaminooxiran-2-yl)methanol.

Molecular Properties

Compound Name(3,3-diaminooxiran-2-yl)methanol
PubChem CID174366808
Molecular FormulaC3H8N2O2
Molecular Weight104.11 g/mol
Exact Mass104.06
IUPAC Name(3,3-diaminooxiran-2-yl)methanol
SMILESNC1(N)OC1CO
InChIInChI=1S/C3H8N2O2/c4-3(5)2(1-6)7-3/h2,6H,1,4-5H2
InChIKeyVHBPVKKSSYMYDZ-UHFFFAOYSA-N
XLogP-2.05
TPSA84.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,3-diaminooxiran-2-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3,3-dimethyloxiran-2-yl]methanol
CID 11105322
2,3-bis(hydroxymethyl)oxiran-2-ol
CID 141376073
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
3-(methoxymethyl)oxirane-2,2-diamine
CID 163511879
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(3R,4R,5R,6R)-5-amino-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 175530729
[2,3-bis(hydroxymethyl)oxiran-2-yl]methanediol
CID 87992141
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13091751
[(2S,3S)-3-methyl-3-propyloxiran-2-yl]methanol
CID 130892033
2,3,4,5,7-pentaamino-6-(hydroxymethyl)-2-methyloxepane-3,4,5-triol
CID 123691183
(3R,4S,5R)-2-amino-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 57244459

Frequently Asked Questions

What is the IUPAC name of (3,3-diaminooxiran-2-yl)methanol?
The IUPAC name of (3,3-diaminooxiran-2-yl)methanol (CID 174366808) is (3,3-diaminooxiran-2-yl)methanol.
What is the SMILES notation for (3,3-diaminooxiran-2-yl)methanol?
The canonical SMILES for (3,3-diaminooxiran-2-yl)methanol is NC1(N)OC1CO.
What is the InChIKey of (3,3-diaminooxiran-2-yl)methanol?
The InChIKey is VHBPVKKSSYMYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O2/c4-3(5)2(1-6)7-3/h2,6H,1,4-5H2.
What are the key properties of (3,3-diaminooxiran-2-yl)methanol?
(3,3-diaminooxiran-2-yl)methanol has a molecular weight of 104.11 g/mol, XLogP of -2.05, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-diaminooxiran-2-yl)methanol is sourced from PubChem (CID 174366808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).