1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one

C20H34N2O4 — CID 21394862

IUPAC1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one
SMILESCCCCCCCCC(=O)c1noc(CCCCCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C20H34N2O4/c1-3-5-7-9-11-13-15-17(23)19-20(22(24)25)18(26-21-19)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyOMWUREXURBEZON-UHFFFAOYSA-N
MW366.50 g/mol
LogP6.42
Rot. Bonds16

About 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one

1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one (PubChem CID 21394862) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one.

Molecular Properties

Compound Name1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one
PubChem CID21394862
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one
SMILESCCCCCCCCC(=O)c1noc(CCCCCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C20H34N2O4/c1-3-5-7-9-11-13-15-17(23)19-20(22(24)25)18(26-21-19)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyOMWUREXURBEZON-UHFFFAOYSA-N
XLogP6.42
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.42
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

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CID 140981948
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
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CID 102468328
3-nitro-4,5-dioctylbenzene-1,2-diol
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nitric acid;octadecanoic acid
CID 87918075
3,4-dihexyl-2,5-dinitrothiophene
CID 141484131
octadecane-9,10-dione
CID 10902085
nonatriacontane-16,17-dione
CID 175447711
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one
CID 15192479
5-heptyl-1,2,4-oxadiazole-3-carboxylic acid
CID 63448668
2-dodecyl-3-nitrobenzamide
CID 151255617

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one?
The IUPAC name of 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one (CID 21394862) is 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one.
What is the SMILES notation for 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one?
The canonical SMILES for 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one is CCCCCCCCC(=O)c1noc(CCCCCCCC)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one?
The InChIKey is OMWUREXURBEZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-3-5-7-9-11-13-15-17(23)19-20(22(24)25)18(26-21-19)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one?
1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one has a molecular weight of 366.50 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-5-octyl-1,2-oxazol-3-yl)nonan-1-one is sourced from PubChem (CID 21394862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).