ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol

C6H16N2O5 — CID 174743250

IUPACethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
SMILESCCN.O=[N+]([O-])C(CO)(CO)CO
InChIInChI=1S/C4H9NO5.C2H7N/c6-1-4(2-7,3-8)5(9)10;1-2-3/h6-8H,1-3H2;2-3H2,1H3
InChIKeyYQNWYYFFUQXGBT-UHFFFAOYSA-N
MW196.20 g/mol
LogP-2.06
Rot. Bonds4

About ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol

ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol (PubChem CID 174743250) has the molecular formula C6H16N2O5 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol.

Molecular Properties

Compound Nameethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
PubChem CID174743250
Molecular FormulaC6H16N2O5
Molecular Weight196.20 g/mol
Exact Mass196.11
IUPAC Nameethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
SMILESCCN.O=[N+]([O-])C(CO)(CO)CO
InChIInChI=1S/C4H9NO5.C2H7N/c6-1-4(2-7,3-8)5(9)10;1-2-3/h6-8H,1-3H2;2-3H2,1H3
InChIKeyYQNWYYFFUQXGBT-UHFFFAOYSA-N
XLogP-2.06
TPSA129.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174619786
CID 174619786
2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
CID 131729996
2-nitro-2-pentylheptan-1-ol
CID 87201094
2-ethyl-2-nitrobutan-1-amine
CID 122605917
2-hexyl-2-nitrononan-1-ol
CID 87201075
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
2-nitro-2-propyloctan-1-ol
CID 87201120
2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial
CID 87467041
2-(hydroxymethyl)-2-nitropropane-1,3-diol;prop-2-enylsilane
CID 174453521
1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 161424002
butane;ethanamine;bis(nitric acid)
CID 175325430

Frequently Asked Questions

What is the IUPAC name of ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The IUPAC name of ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol (CID 174743250) is ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol.
What is the SMILES notation for ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The canonical SMILES for ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol is CCN.O=[N+]([O-])C(CO)(CO)CO.
What is the InChIKey of ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The InChIKey is YQNWYYFFUQXGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO5.C2H7N/c6-1-4(2-7,3-8)5(9)10;1-2-3/h6-8H,1-3H2;2-3H2,1H3.
What are the key properties of ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol has a molecular weight of 196.20 g/mol, XLogP of -2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol is sourced from PubChem (CID 174743250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).