1-nitropropane;tetrahydrochloride

C3H11Cl4NO2 — CID 172847373

IUPAC1-nitropropane;tetrahydrochloride
SMILESCCC[N+](=O)[O-].Cl.Cl.Cl.Cl
InChIInChI=1S/C3H7NO2.4ClH/c1-2-3-4(5)6;;;;/h2-3H2,1H3;4*1H
InChIKeyXPLDJVJLAVKFBF-UHFFFAOYSA-N
MW234.94 g/mol
LogP2.36
Rot. Bonds2

About 1-nitropropane;tetrahydrochloride

1-nitropropane;tetrahydrochloride (PubChem CID 172847373) has the molecular formula C3H11Cl4NO2 and a molecular weight of 234.94 g/mol. Its IUPAC name is 1-nitropropane;tetrahydrochloride.

Molecular Properties

Compound Name1-nitropropane;tetrahydrochloride
PubChem CID172847373
Molecular FormulaC3H11Cl4NO2
Molecular Weight234.94 g/mol
Exact Mass232.95
IUPAC Name1-nitropropane;tetrahydrochloride
SMILESCCC[N+](=O)[O-].Cl.Cl.Cl.Cl
InChIInChI=1S/C3H7NO2.4ClH/c1-2-3-4(5)6;;;;/h2-3H2,1H3;4*1H
InChIKeyXPLDJVJLAVKFBF-UHFFFAOYSA-N
XLogP2.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.94
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-nitropropane;tetrahydrochloride?
The IUPAC name of 1-nitropropane;tetrahydrochloride (CID 172847373) is 1-nitropropane;tetrahydrochloride.
What is the SMILES notation for 1-nitropropane;tetrahydrochloride?
The canonical SMILES for 1-nitropropane;tetrahydrochloride is CCC[N+](=O)[O-].Cl.Cl.Cl.Cl.
What is the InChIKey of 1-nitropropane;tetrahydrochloride?
The InChIKey is XPLDJVJLAVKFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.4ClH/c1-2-3-4(5)6;;;;/h2-3H2,1H3;4*1H.
What are the key properties of 1-nitropropane;tetrahydrochloride?
1-nitropropane;tetrahydrochloride has a molecular weight of 234.94 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropropane;tetrahydrochloride is sourced from PubChem (CID 172847373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).