2,4-dinitroheptanedioyl dichloride

C7H8Cl2N2O6 — CID 57288907

IUPAC2,4-dinitroheptanedioyl dichloride
SMILESO=C(Cl)CCC(CC(C(=O)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H8Cl2N2O6/c8-6(12)2-1-4(10(14)15)3-5(7(9)13)11(16)17/h4-5H,1-3H2
InChIKeyGQLYNBGDRUVLOX-UHFFFAOYSA-N
MW287.06 g/mol
LogP0.98
Rot. Bonds8

About 2,4-dinitroheptanedioyl dichloride

2,4-dinitroheptanedioyl dichloride (PubChem CID 57288907) has the molecular formula C7H8Cl2N2O6 and a molecular weight of 287.06 g/mol. Its IUPAC name is 2,4-dinitroheptanedioyl dichloride.

Molecular Properties

Compound Name2,4-dinitroheptanedioyl dichloride
PubChem CID57288907
Molecular FormulaC7H8Cl2N2O6
Molecular Weight287.06 g/mol
Exact Mass285.98
IUPAC Name2,4-dinitroheptanedioyl dichloride
SMILESO=C(Cl)CCC(CC(C(=O)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H8Cl2N2O6/c8-6(12)2-1-4(10(14)15)3-5(7(9)13)11(16)17/h4-5H,1-3H2
InChIKeyGQLYNBGDRUVLOX-UHFFFAOYSA-N
XLogP0.98
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

propane-1,1,3-tricarbonyl chloride
CID 87502873
4-nitrooctane-2,7-dione
CID 11019598
4-chloro-4-dimethylsilylbutanoyl chloride
CID 154093838
(2S,5R)-2,5-dinitrohexane-1,6-diol
CID 92543376
methyl 4-nitroheptanoate
CID 11957850
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
3-nitrohexane-1,5-diol
CID 88529002
6-nitro-9-oxodecanoic acid
CID 10609542
(4S)-4-chloro-5,5-dimethylhexanoyl chloride
CID 34181516
4-methylheptanoyl chloride
CID 14234515
2,3-dimethylnonadecanedioyl dichloride
CID 87117742
2-nitrohexanoic acid
CID 57436977

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitroheptanedioyl dichloride?
The IUPAC name of 2,4-dinitroheptanedioyl dichloride (CID 57288907) is 2,4-dinitroheptanedioyl dichloride.
What is the SMILES notation for 2,4-dinitroheptanedioyl dichloride?
The canonical SMILES for 2,4-dinitroheptanedioyl dichloride is O=C(Cl)CCC(CC(C(=O)Cl)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,4-dinitroheptanedioyl dichloride?
The InChIKey is GQLYNBGDRUVLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2O6/c8-6(12)2-1-4(10(14)15)3-5(7(9)13)11(16)17/h4-5H,1-3H2.
What are the key properties of 2,4-dinitroheptanedioyl dichloride?
2,4-dinitroheptanedioyl dichloride has a molecular weight of 287.06 g/mol, XLogP of 0.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitroheptanedioyl dichloride is sourced from PubChem (CID 57288907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).