1,9-dinitrononan-5-one

C9H16N2O5 — CID 57313336

IUPAC1,9-dinitrononan-5-one
SMILESO=C(CCCC[N+](=O)[O-])CCCC[N+](=O)[O-]
InChIInChI=1S/C9H16N2O5/c12-9(5-1-3-7-10(13)14)6-2-4-8-11(15)16/h1-8H2
InChIKeyAZTQECXAFZPDDD-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.45
Rot. Bonds10

About 1,9-dinitrononan-5-one

1,9-dinitrononan-5-one (PubChem CID 57313336) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1,9-dinitrononan-5-one.

Molecular Properties

Compound Name1,9-dinitrononan-5-one
PubChem CID57313336
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name1,9-dinitrononan-5-one
SMILESO=C(CCCC[N+](=O)[O-])CCCC[N+](=O)[O-]
InChIInChI=1S/C9H16N2O5/c12-9(5-1-3-7-10(13)14)6-2-4-8-11(15)16/h1-8H2
InChIKeyAZTQECXAFZPDDD-UHFFFAOYSA-N
XLogP1.45
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dinitropentan-3-one
CID 150801945
14-nitrotetradecanoic acid
CID 21425099
1,13-dinitrotridecane
CID 19902714
methyl 8-nitrooctanoate
CID 13411627
1-nitrodec-7-en-4-one
CID 71391657
18-nitrooctadec-9-enoic acid
CID 87276089
1-bromo-4-nitrobutane-1,1-diol
CID 87266539
1-nitropentane;uranium
CID 163660530
5-nitropentan-1-amine
CID 18987841
1-nitrotriacontane
CID 154217337
1-iodo-6-nitrohexane
CID 86202424
azane;1-nitrohexadecan-2-one
CID 88819593

Frequently Asked Questions

What is the IUPAC name of 1,9-dinitrononan-5-one?
The IUPAC name of 1,9-dinitrononan-5-one (CID 57313336) is 1,9-dinitrononan-5-one.
What is the SMILES notation for 1,9-dinitrononan-5-one?
The canonical SMILES for 1,9-dinitrononan-5-one is O=C(CCCC[N+](=O)[O-])CCCC[N+](=O)[O-].
What is the InChIKey of 1,9-dinitrononan-5-one?
The InChIKey is AZTQECXAFZPDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c12-9(5-1-3-7-10(13)14)6-2-4-8-11(15)16/h1-8H2.
What are the key properties of 1,9-dinitrononan-5-one?
1,9-dinitrononan-5-one has a molecular weight of 232.24 g/mol, XLogP of 1.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dinitrononan-5-one is sourced from PubChem (CID 57313336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).