1,5-dinitropentan-3-one

C5H8N2O5 — CID 150801945

IUPAC1,5-dinitropentan-3-one
SMILESO=C(CC[N+](=O)[O-])CC[N+](=O)[O-]
InChIInChI=1S/C5H8N2O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2
InChIKeyKGAXNYXMWAYHFZ-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.11
Rot. Bonds6

About 1,5-dinitropentan-3-one

1,5-dinitropentan-3-one (PubChem CID 150801945) has the molecular formula C5H8N2O5 and a molecular weight of 176.13 g/mol. Its IUPAC name is 1,5-dinitropentan-3-one.

Molecular Properties

Compound Name1,5-dinitropentan-3-one
PubChem CID150801945
Molecular FormulaC5H8N2O5
Molecular Weight176.13 g/mol
Exact Mass176.04
IUPAC Name1,5-dinitropentan-3-one
SMILESO=C(CC[N+](=O)[O-])CC[N+](=O)[O-]
InChIInChI=1S/C5H8N2O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2
InChIKeyKGAXNYXMWAYHFZ-UHFFFAOYSA-N
XLogP-0.11
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,5-dinitropentan-3-one?
The IUPAC name of 1,5-dinitropentan-3-one (CID 150801945) is 1,5-dinitropentan-3-one.
What is the SMILES notation for 1,5-dinitropentan-3-one?
The canonical SMILES for 1,5-dinitropentan-3-one is O=C(CC[N+](=O)[O-])CC[N+](=O)[O-].
What is the InChIKey of 1,5-dinitropentan-3-one?
The InChIKey is KGAXNYXMWAYHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2.
What are the key properties of 1,5-dinitropentan-3-one?
1,5-dinitropentan-3-one has a molecular weight of 176.13 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dinitropentan-3-one is sourced from PubChem (CID 150801945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).