2,3-dimethyl-1,4-dinitrobuta-1,3-diene

C6H8N2O4 — CID 71423642

IUPAC2,3-dimethyl-1,4-dinitrobuta-1,3-diene
SMILESCC(=C[N+](=O)[O-])C(C)=C[N+](=O)[O-]
InChIInChI=1S/C6H8N2O4/c1-5(3-7(9)10)6(2)4-8(11)12/h3-4H,1-2H3
InChIKeyGGDHTSMOXMEUSL-UHFFFAOYSA-N
MW172.14 g/mol
LogP1.35
Rot. Bonds3

About 2,3-dimethyl-1,4-dinitrobuta-1,3-diene

2,3-dimethyl-1,4-dinitrobuta-1,3-diene (PubChem CID 71423642) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is 2,3-dimethyl-1,4-dinitrobuta-1,3-diene.

Molecular Properties

Compound Name2,3-dimethyl-1,4-dinitrobuta-1,3-diene
PubChem CID71423642
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name2,3-dimethyl-1,4-dinitrobuta-1,3-diene
SMILESCC(=C[N+](=O)[O-])C(C)=C[N+](=O)[O-]
InChIInChI=1S/C6H8N2O4/c1-5(3-7(9)10)6(2)4-8(11)12/h3-4H,1-2H3
InChIKeyGGDHTSMOXMEUSL-UHFFFAOYSA-N
XLogP1.35
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 51.35
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

sodium (Z)-1-nitroprop-1-en-2-olate
CID 84818696
1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene
CID 15695750
1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine
CID 23249839
2,4-dimethyl-3-(nitromethylidene)pentane
CID 59382813
1-[(Z)-1-nitroprop-1-en-2-yl]pyrrolidine
CID 58723509
(3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine
CID 134923419
dipotassium;2-nitroethene-1,1-dithiol
CID 136799546
bis((2-nitro-1-sulfaniumylethenyl)sulfanium);platinum(2+)
CID 4223018
bis(cerium(3+));acetate;nitrate
CID 22023657
calcium;acetate;nitrate
CID 175242971
1-nitrobut-1-ene-2-thiol
CID 175323961
(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene
CID 134875400

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,4-dinitrobuta-1,3-diene?
The IUPAC name of 2,3-dimethyl-1,4-dinitrobuta-1,3-diene (CID 71423642) is 2,3-dimethyl-1,4-dinitrobuta-1,3-diene.
What is the SMILES notation for 2,3-dimethyl-1,4-dinitrobuta-1,3-diene?
The canonical SMILES for 2,3-dimethyl-1,4-dinitrobuta-1,3-diene is CC(=C[N+](=O)[O-])C(C)=C[N+](=O)[O-].
What is the InChIKey of 2,3-dimethyl-1,4-dinitrobuta-1,3-diene?
The InChIKey is GGDHTSMOXMEUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c1-5(3-7(9)10)6(2)4-8(11)12/h3-4H,1-2H3.
What are the key properties of 2,3-dimethyl-1,4-dinitrobuta-1,3-diene?
2,3-dimethyl-1,4-dinitrobuta-1,3-diene has a molecular weight of 172.14 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,4-dinitrobuta-1,3-diene is sourced from PubChem (CID 71423642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).