4-nitrooctane-2,7-dione

C8H13NO4 — CID 11019598

IUPAC4-nitrooctane-2,7-dione
SMILESCC(=O)CCC(CC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-6(10)3-4-8(9(12)13)5-7(2)11/h8H,3-5H2,1-2H3
InChIKeyJGNFTKROTUHPPN-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.98
Rot. Bonds6

About 4-nitrooctane-2,7-dione

4-nitrooctane-2,7-dione (PubChem CID 11019598) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4-nitrooctane-2,7-dione.

Molecular Properties

Compound Name4-nitrooctane-2,7-dione
PubChem CID11019598
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name4-nitrooctane-2,7-dione
SMILESCC(=O)CCC(CC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-6(10)3-4-8(9(12)13)5-7(2)11/h8H,3-5H2,1-2H3
InChIKeyJGNFTKROTUHPPN-UHFFFAOYSA-N
XLogP0.98
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
ethyl 2-methylidene-4-nitro-7-oxooctanoate
CID 15496761
6-nitro-9-oxodecanoic acid
CID 10609542
2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate
CID 160530940
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
(1-nitro-3-oxobutyl)azanium
CID 163455627
4-aminooctane-2,7-dione
CID 89306348
(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione
CID 101342280
6-nitroheptane-2,5-dione
CID 15176516
methyl 4-nitroheptanoate
CID 11957850
(5S)-5-hydroxyhexan-2-one
CID 11491928
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407

Frequently Asked Questions

What is the IUPAC name of 4-nitrooctane-2,7-dione?
The IUPAC name of 4-nitrooctane-2,7-dione (CID 11019598) is 4-nitrooctane-2,7-dione.
What is the SMILES notation for 4-nitrooctane-2,7-dione?
The canonical SMILES for 4-nitrooctane-2,7-dione is CC(=O)CCC(CC(C)=O)[N+](=O)[O-].
What is the InChIKey of 4-nitrooctane-2,7-dione?
The InChIKey is JGNFTKROTUHPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(10)3-4-8(9(12)13)5-7(2)11/h8H,3-5H2,1-2H3.
What are the key properties of 4-nitrooctane-2,7-dione?
4-nitrooctane-2,7-dione has a molecular weight of 187.19 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooctane-2,7-dione is sourced from PubChem (CID 11019598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).