1-nitroethane;1-nitropropane

C5H12N2O4 — CID 19873560

IUPAC1-nitroethane;1-nitropropane
SMILESCCC[N+](=O)[O-].CC[N+](=O)[O-]
InChIInChI=1S/C3H7NO2.C2H5NO2/c1-2-3-4(5)6;1-2-3(4)5/h2-3H2,1H3;2H2,1H3
InChIKeyPPGZXJFDRCLUEP-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.96
Rot. Bonds3

About 1-nitroethane;1-nitropropane

1-nitroethane;1-nitropropane (PubChem CID 19873560) has the molecular formula C5H12N2O4 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1-nitroethane;1-nitropropane.

Molecular Properties

Compound Name1-nitroethane;1-nitropropane
PubChem CID19873560
Molecular FormulaC5H12N2O4
Molecular Weight164.16 g/mol
Exact Mass164.08
IUPAC Name1-nitroethane;1-nitropropane
SMILESCCC[N+](=O)[O-].CC[N+](=O)[O-]
InChIInChI=1S/C3H7NO2.C2H5NO2/c1-2-3-4(5)6;1-2-3(4)5/h2-3H2,1H3;2H2,1H3
InChIKeyPPGZXJFDRCLUEP-UHFFFAOYSA-N
XLogP0.96
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitroethane;1-nitropropane?
The IUPAC name of 1-nitroethane;1-nitropropane (CID 19873560) is 1-nitroethane;1-nitropropane.
What is the SMILES notation for 1-nitroethane;1-nitropropane?
The canonical SMILES for 1-nitroethane;1-nitropropane is CCC[N+](=O)[O-].CC[N+](=O)[O-].
What is the InChIKey of 1-nitroethane;1-nitropropane?
The InChIKey is PPGZXJFDRCLUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.C2H5NO2/c1-2-3-4(5)6;1-2-3(4)5/h2-3H2,1H3;2H2,1H3.
What are the key properties of 1-nitroethane;1-nitropropane?
1-nitroethane;1-nitropropane has a molecular weight of 164.16 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethane;1-nitropropane is sourced from PubChem (CID 19873560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).