2-nitropropane-1,1,2-triol

C3H7NO5 — CID 174858439

IUPAC2-nitropropane-1,1,2-triol
SMILESCC(O)(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C3H7NO5/c1-3(7,2(5)6)4(8)9/h2,5-7H,1H3
InChIKeyBAQDESLBDUBNNF-UHFFFAOYSA-N
MW137.09 g/mol
LogP-1.72
Rot. Bonds2

About 2-nitropropane-1,1,2-triol

2-nitropropane-1,1,2-triol (PubChem CID 174858439) has the molecular formula C3H7NO5 and a molecular weight of 137.09 g/mol. Its IUPAC name is 2-nitropropane-1,1,2-triol.

Molecular Properties

Compound Name2-nitropropane-1,1,2-triol
PubChem CID174858439
Molecular FormulaC3H7NO5
Molecular Weight137.09 g/mol
Exact Mass137.03
IUPAC Name2-nitropropane-1,1,2-triol
SMILESCC(O)(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C3H7NO5/c1-3(7,2(5)6)4(8)9/h2,5-7H,1H3
InChIKeyBAQDESLBDUBNNF-UHFFFAOYSA-N
XLogP-1.72
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

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4-methyl-4-nitropentan-2-ol
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2-hydroxy-2-nitropropanoic acid
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2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
2-methyl-2-nitropropanedioic acid
CID 88728190
1,1,1,3-tetrachloro-3-nitrobutan-2-ol
CID 119095722
2-acetyl-4-methyl-4-nitropentanoic acid
CID 130366277
2-nitrobutan-2-ol
CID 87824287
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291

Frequently Asked Questions

What is the IUPAC name of 2-nitropropane-1,1,2-triol?
The IUPAC name of 2-nitropropane-1,1,2-triol (CID 174858439) is 2-nitropropane-1,1,2-triol.
What is the SMILES notation for 2-nitropropane-1,1,2-triol?
The canonical SMILES for 2-nitropropane-1,1,2-triol is CC(O)(C(O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitropropane-1,1,2-triol?
The InChIKey is BAQDESLBDUBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5/c1-3(7,2(5)6)4(8)9/h2,5-7H,1H3.
What are the key properties of 2-nitropropane-1,1,2-triol?
2-nitropropane-1,1,2-triol has a molecular weight of 137.09 g/mol, XLogP of -1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropropane-1,1,2-triol is sourced from PubChem (CID 174858439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).