1-nitropropan-1-ol

C3H7NO3 — CID 22717621

IUPAC1-nitropropan-1-ol
SMILESCCC(O)[N+](=O)[O-]
InChIInChI=1S/C3H7NO3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3
InChIKeyFRSSCXBIIPYXOU-UHFFFAOYSA-N
MW105.09 g/mol
LogP-0.01
Rot. Bonds2

About 1-nitropropan-1-ol

1-nitropropan-1-ol (PubChem CID 22717621) has the molecular formula C3H7NO3 and a molecular weight of 105.09 g/mol. Its IUPAC name is 1-nitropropan-1-ol.

Molecular Properties

Compound Name1-nitropropan-1-ol
PubChem CID22717621
Molecular FormulaC3H7NO3
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Name1-nitropropan-1-ol
SMILESCCC(O)[N+](=O)[O-]
InChIInChI=1S/C3H7NO3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3
InChIKeyFRSSCXBIIPYXOU-UHFFFAOYSA-N
XLogP-0.01
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.09
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-nitropropan-1-ol?
The IUPAC name of 1-nitropropan-1-ol (CID 22717621) is 1-nitropropan-1-ol.
What is the SMILES notation for 1-nitropropan-1-ol?
The canonical SMILES for 1-nitropropan-1-ol is CCC(O)[N+](=O)[O-].
What is the InChIKey of 1-nitropropan-1-ol?
The InChIKey is FRSSCXBIIPYXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3.
What are the key properties of 1-nitropropan-1-ol?
1-nitropropan-1-ol has a molecular weight of 105.09 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropropan-1-ol is sourced from PubChem (CID 22717621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).