2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol

C6H16N2O6 — CID 87307644

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol
SMILESNC(CO)(CO)CO.O=[N+]([O-])CCO
InChIInChI=1S/C4H11NO3.C2H5NO3/c5-4(1-6,2-7)3-8;4-2-1-3(5)6/h6-8H,1-3,5H2;4H,1-2H2
InChIKeyBDIYPRARFIUJDD-UHFFFAOYSA-N
MW212.20 g/mol
LogP-3.08
Rot. Bonds5

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol (PubChem CID 87307644) has the molecular formula C6H16N2O6 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol
PubChem CID87307644
Molecular FormulaC6H16N2O6
Molecular Weight212.20 g/mol
Exact Mass212.10
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol
SMILESNC(CO)(CO)CO.O=[N+]([O-])CCO
InChIInChI=1S/C4H11NO3.C2H5NO3/c5-4(1-6,2-7)3-8;4-2-1-3(5)6/h6-8H,1-3,5H2;4H,1-2H2
InChIKeyBDIYPRARFIUJDD-UHFFFAOYSA-N
XLogP-3.08
TPSA150.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol 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

CID 175902819
CID 175902819
CID 87493832
CID 87493832
lithium;2-amino-2-(hydroxymethyl)propane-1,3-diol;hydride
CID 173034607
2-amino-2-(hydroxymethyl)propane-1,3-diol;ethane-1,2-diamine
CID 22118202
silver;ethane-1,2-diol;nitrate
CID 87126324
2-aminoethanol;bis(nitric acid)
CID 22257240
silver;2-aminoethanol;nitrate
CID 86737465
2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)
CID 159556185
2,2-dideuterio-2-nitroethanol
CID 177429498
1,5-dinitropentan-3-one
CID 150801945
1,13-dinitrotridecane
CID 19902714
bismuth;ethane-1,2-diol;trinitrate;pentahydrate
CID 158381527

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol (CID 87307644) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol is NC(CO)(CO)CO.O=[N+]([O-])CCO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol?
The InChIKey is BDIYPRARFIUJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3.C2H5NO3/c5-4(1-6,2-7)3-8;4-2-1-3(5)6/h6-8H,1-3,5H2;4H,1-2H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol has a molecular weight of 212.20 g/mol, XLogP of -3.08, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-nitroethanol is sourced from PubChem (CID 87307644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).