3-nitroheptane

C7H15NO2 — CID 12564850

IUPAC3-nitroheptane
SMILESCCCCC(CC)[N+](=O)[O-]
InChIInChI=1S/C7H15NO2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3
InChIKeyWOTABXJRUXEEHY-UHFFFAOYSA-N
MW145.20 g/mol
LogP2.23
Rot. Bonds5

About 3-nitroheptane

3-nitroheptane (PubChem CID 12564850) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 3-nitroheptane.

Molecular Properties

Compound Name3-nitroheptane
PubChem CID12564850
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name3-nitroheptane
SMILESCCCCC(CC)[N+](=O)[O-]
InChIInChI=1S/C7H15NO2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3
InChIKeyWOTABXJRUXEEHY-UHFFFAOYSA-N
XLogP2.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 52.23
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-nitroheptane?
The IUPAC name of 3-nitroheptane (CID 12564850) is 3-nitroheptane.
What is the SMILES notation for 3-nitroheptane?
The canonical SMILES for 3-nitroheptane is CCCCC(CC)[N+](=O)[O-].
What is the InChIKey of 3-nitroheptane?
The InChIKey is WOTABXJRUXEEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3.
What are the key properties of 3-nitroheptane?
3-nitroheptane has a molecular weight of 145.20 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroheptane is sourced from PubChem (CID 12564850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).