2-nitro-2-prop-1-en-2-ylpropane-1,3-diol

C6H11NO4 — CID 102249478

IUPAC2-nitro-2-prop-1-en-2-ylpropane-1,3-diol
SMILESC=C(C)C(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-5(2)6(3-8,4-9)7(10)11/h8-9H,1,3-4H2,2H3
InChIKeyPCHXQPMMWSHGPV-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.44
Rot. Bonds4

About 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol

2-nitro-2-prop-1-en-2-ylpropane-1,3-diol (PubChem CID 102249478) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-nitro-2-prop-1-en-2-ylpropane-1,3-diol
PubChem CID102249478
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-nitro-2-prop-1-en-2-ylpropane-1,3-diol
SMILESC=C(C)C(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-5(2)6(3-8,4-9)7(10)11/h8-9H,1,3-4H2,2H3
InChIKeyPCHXQPMMWSHGPV-UHFFFAOYSA-N
XLogP-0.44
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174743250
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid
CID 172787675
azanium;ethanol;nitrate
CID 172727764
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
2-methyl-3-(methylamino)-2-nitropropan-1-ol;hydrochloride
CID 86665551
2-(hydroxymethyl)-2-nitropropane-1,3-diol;prop-2-enylsilane
CID 174453521
5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid
CID 130301213
dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate
CID 121221515
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
2-fluoro-2-nitropropane-1,3-diol
CID 12683274
2,2,5,5-tetranitrohexane-1,6-diol
CID 4197212

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol?
The IUPAC name of 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol (CID 102249478) is 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol?
The canonical SMILES for 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol is C=C(C)C(CO)(CO)[N+](=O)[O-].
What is the InChIKey of 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol?
The InChIKey is PCHXQPMMWSHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-5(2)6(3-8,4-9)7(10)11/h8-9H,1,3-4H2,2H3.
What are the key properties of 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol?
2-nitro-2-prop-1-en-2-ylpropane-1,3-diol has a molecular weight of 161.16 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-prop-1-en-2-ylpropane-1,3-diol is sourced from PubChem (CID 102249478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).