2-nitrohexane

C6H13NO2 — CID 536519

IUPAC2-nitrohexane
SMILESCCCCC(C)[N+](=O)[O-]
InChIInChI=1S/C6H13NO2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3
InChIKeyKNGSAYHEXMAZMM-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.84
Rot. Bonds4

About 2-nitrohexane

2-nitrohexane (PubChem CID 536519) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 2-nitrohexane.

Molecular Properties

Compound Name2-nitrohexane
PubChem CID536519
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name2-nitrohexane
SMILESCCCCC(C)[N+](=O)[O-]
InChIInChI=1S/C6H13NO2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3
InChIKeyKNGSAYHEXMAZMM-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 2-nitrohexane?
The IUPAC name of 2-nitrohexane (CID 536519) is 2-nitrohexane.
What is the SMILES notation for 2-nitrohexane?
The canonical SMILES for 2-nitrohexane is CCCCC(C)[N+](=O)[O-].
What is the InChIKey of 2-nitrohexane?
The InChIKey is KNGSAYHEXMAZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3.
What are the key properties of 2-nitrohexane?
2-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 2-nitrohexane is sourced from PubChem (CID 536519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).