6-nitroheptane-2,5-dione

C7H11NO4 — CID 15176516

IUPAC6-nitroheptane-2,5-dione
SMILESCC(=O)CCC(=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-5(9)3-4-7(10)6(2)8(11)12/h6H,3-4H2,1-2H3
InChIKeyNINADHMRCCNRID-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.59
Rot. Bonds5

About 6-nitroheptane-2,5-dione

6-nitroheptane-2,5-dione (PubChem CID 15176516) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 6-nitroheptane-2,5-dione.

Molecular Properties

Compound Name6-nitroheptane-2,5-dione
PubChem CID15176516
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name6-nitroheptane-2,5-dione
SMILESCC(=O)CCC(=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-5(9)3-4-7(10)6(2)8(11)12/h6H,3-4H2,1-2H3
InChIKeyNINADHMRCCNRID-UHFFFAOYSA-N
XLogP0.59
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.59
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

2-nitrodecan-3-one
CID 13130340
CID 88818947
CID 88818947
hexane-2,5-dione
CID 8035
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
4-nitrooctane-2,7-dione
CID 11019598
N-methyl-N-(3-oxobutyl)nitramide
CID 119096366
copper bis(4-oxopentanoate)
CID 86599724
tris(4-oxopentanoate);vanadium
CID 157360073
pentyl 2-nitropropanoate
CID 91619014
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
(6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-nitroheptan-2-one
CID 11833115
3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962

Frequently Asked Questions

What is the IUPAC name of 6-nitroheptane-2,5-dione?
The IUPAC name of 6-nitroheptane-2,5-dione (CID 15176516) is 6-nitroheptane-2,5-dione.
What is the SMILES notation for 6-nitroheptane-2,5-dione?
The canonical SMILES for 6-nitroheptane-2,5-dione is CC(=O)CCC(=O)C(C)[N+](=O)[O-].
What is the InChIKey of 6-nitroheptane-2,5-dione?
The InChIKey is NINADHMRCCNRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(9)3-4-7(10)6(2)8(11)12/h6H,3-4H2,1-2H3.
What are the key properties of 6-nitroheptane-2,5-dione?
6-nitroheptane-2,5-dione has a molecular weight of 173.17 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitroheptane-2,5-dione is sourced from PubChem (CID 15176516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).