1-nitroethane;nitromethane;2-nitropropane

C6H15N3O6 — CID 162226378

IUPAC1-nitroethane;nitromethane;2-nitropropane
SMILESCC(C)[N+](=O)[O-].CC[N+](=O)[O-].C[N+](=O)[O-]
InChIInChI=1S/C3H7NO2.C2H5NO2.CH3NO2/c1-3(2)4(5)6;1-2-3(4)5;1-2(3)4/h3H,1-2H3;2H2,1H3;1H3
InChIKeyZUUYRXFXSSBAPN-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.85
Rot. Bonds2

About 1-nitroethane;nitromethane;2-nitropropane

1-nitroethane;nitromethane;2-nitropropane (PubChem CID 162226378) has the molecular formula C6H15N3O6 and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-nitroethane;nitromethane;2-nitropropane.

Molecular Properties

Compound Name1-nitroethane;nitromethane;2-nitropropane
PubChem CID162226378
Molecular FormulaC6H15N3O6
Molecular Weight225.20 g/mol
Exact Mass225.10
IUPAC Name1-nitroethane;nitromethane;2-nitropropane
SMILESCC(C)[N+](=O)[O-].CC[N+](=O)[O-].C[N+](=O)[O-]
InChIInChI=1S/C3H7NO2.C2H5NO2.CH3NO2/c1-3(2)4(5)6;1-2-3(4)5;1-2(3)4/h3H,1-2H3;2H2,1H3;1H3
InChIKeyZUUYRXFXSSBAPN-UHFFFAOYSA-N
XLogP0.85
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.85
H-Bond Donors ≤ 50
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

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CID 67698310
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Frequently Asked Questions

What is the IUPAC name of 1-nitroethane;nitromethane;2-nitropropane?
The IUPAC name of 1-nitroethane;nitromethane;2-nitropropane (CID 162226378) is 1-nitroethane;nitromethane;2-nitropropane.
What is the SMILES notation for 1-nitroethane;nitromethane;2-nitropropane?
The canonical SMILES for 1-nitroethane;nitromethane;2-nitropropane is CC(C)[N+](=O)[O-].CC[N+](=O)[O-].C[N+](=O)[O-].
What is the InChIKey of 1-nitroethane;nitromethane;2-nitropropane?
The InChIKey is ZUUYRXFXSSBAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.C2H5NO2.CH3NO2/c1-3(2)4(5)6;1-2-3(4)5;1-2(3)4/h3H,1-2H3;2H2,1H3;1H3.
What are the key properties of 1-nitroethane;nitromethane;2-nitropropane?
1-nitroethane;nitromethane;2-nitropropane has a molecular weight of 225.20 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethane;nitromethane;2-nitropropane is sourced from PubChem (CID 162226378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).