3-nitrohept-3-ene

C7H13NO2 — CID 22560

IUPAC3-nitrohept-3-ene
SMILESCCCC=C(CC)[N+](=O)[O-]
InChIInChI=1S/C7H13NO2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3
InChIKeyGWDKXPLSCZJVHP-UHFFFAOYSA-N
MW143.19 g/mol
LogP2.36
Rot. Bonds4

About 3-nitrohept-3-ene

3-nitrohept-3-ene (PubChem CID 22560) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 3-nitrohept-3-ene.

Molecular Properties

Compound Name3-nitrohept-3-ene
PubChem CID22560
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name3-nitrohept-3-ene
SMILESCCCC=C(CC)[N+](=O)[O-]
InChIInChI=1S/C7H13NO2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3
InChIKeyGWDKXPLSCZJVHP-UHFFFAOYSA-N
XLogP2.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 52.36
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-nitrohept-3-ene?
The IUPAC name of 3-nitrohept-3-ene (CID 22560) is 3-nitrohept-3-ene.
What is the SMILES notation for 3-nitrohept-3-ene?
The canonical SMILES for 3-nitrohept-3-ene is CCCC=C(CC)[N+](=O)[O-].
What is the InChIKey of 3-nitrohept-3-ene?
The InChIKey is GWDKXPLSCZJVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3.
What are the key properties of 3-nitrohept-3-ene?
3-nitrohept-3-ene has a molecular weight of 143.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrohept-3-ene is sourced from PubChem (CID 22560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).