3-nitrohexane

C6H13NO2 — CID 21274669

IUPAC3-nitrohexane
SMILESCCCC(CC)[N+](=O)[O-]
InChIInChI=1S/C6H13NO2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3
InChIKeyIVZRMEMSOIPCGU-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.84
Rot. Bonds4

About 3-nitrohexane

3-nitrohexane (PubChem CID 21274669) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-nitrohexane.

Molecular Properties

Compound Name3-nitrohexane
PubChem CID21274669
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name3-nitrohexane
SMILESCCCC(CC)[N+](=O)[O-]
InChIInChI=1S/C6H13NO2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3
InChIKeyIVZRMEMSOIPCGU-UHFFFAOYSA-N
XLogP1.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.84
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 3-nitrohexane?
The IUPAC name of 3-nitrohexane (CID 21274669) is 3-nitrohexane.
What is the SMILES notation for 3-nitrohexane?
The canonical SMILES for 3-nitrohexane is CCCC(CC)[N+](=O)[O-].
What is the InChIKey of 3-nitrohexane?
The InChIKey is IVZRMEMSOIPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3.
What are the key properties of 3-nitrohexane?
3-nitrohexane has a molecular weight of 131.18 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrohexane is sourced from PubChem (CID 21274669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).