4-nitrononan-3-one

C9H17NO3 — CID 13140430

IUPAC4-nitrononan-3-one
SMILESCCCCCC(C(=O)CC)[N+](=O)[O-]
InChIInChI=1S/C9H17NO3/c1-3-5-6-7-8(10(12)13)9(11)4-2/h8H,3-7H2,1-2H3
InChIKeyJUGBSVYYXMDRLF-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.19
Rot. Bonds7

About 4-nitrononan-3-one

4-nitrononan-3-one (PubChem CID 13140430) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-nitrononan-3-one.

Molecular Properties

Compound Name4-nitrononan-3-one
PubChem CID13140430
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-nitrononan-3-one
SMILESCCCCCC(C(=O)CC)[N+](=O)[O-]
InChIInChI=1S/C9H17NO3/c1-3-5-6-7-8(10(12)13)9(11)4-2/h8H,3-7H2,1-2H3
InChIKeyJUGBSVYYXMDRLF-UHFFFAOYSA-N
XLogP2.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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azanium 5-nitrododecan-4-one
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2-nitrohexanoic acid
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barium(2+);hydride;4-nitrodecan-5-one
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CID 88819167
CID 88819167
6-nitro-1-phenyldodecan-5-one
CID 46848520
N,N-diethyl-2-nitrohexanamide
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(4S)-4-ethyldecan-3-one
CID 134895926
9-nitrooctadecane
CID 87201118
hexane-1,1-diol carbonate
CID 22286932
6-nitrododecane
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Frequently Asked Questions

What is the IUPAC name of 4-nitrononan-3-one?
The IUPAC name of 4-nitrononan-3-one (CID 13140430) is 4-nitrononan-3-one.
What is the SMILES notation for 4-nitrononan-3-one?
The canonical SMILES for 4-nitrononan-3-one is CCCCCC(C(=O)CC)[N+](=O)[O-].
What is the InChIKey of 4-nitrononan-3-one?
The InChIKey is JUGBSVYYXMDRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-6-7-8(10(12)13)9(11)4-2/h8H,3-7H2,1-2H3.
What are the key properties of 4-nitrononan-3-one?
4-nitrononan-3-one has a molecular weight of 187.24 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrononan-3-one is sourced from PubChem (CID 13140430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).