1,4-dichloro-1,4-dinitrobuta-1,3-diene

C4H2Cl2N2O4 — CID 131872006

IUPAC1,4-dichloro-1,4-dinitrobuta-1,3-diene
SMILESO=[N+]([O-])C(Cl)=CC=C(Cl)[N+](=O)[O-]
InChIInChI=1S/C4H2Cl2N2O4/c5-3(7(9)10)1-2-4(6)8(11)12/h1-2H
InChIKeyPJOOILPFXOZABG-UHFFFAOYSA-N
MW212.98 g/mol
LogP1.70
Rot. Bonds3

About 1,4-dichloro-1,4-dinitrobuta-1,3-diene

1,4-dichloro-1,4-dinitrobuta-1,3-diene (PubChem CID 131872006) has the molecular formula C4H2Cl2N2O4 and a molecular weight of 212.98 g/mol. Its IUPAC name is 1,4-dichloro-1,4-dinitrobuta-1,3-diene.

Molecular Properties

Compound Name1,4-dichloro-1,4-dinitrobuta-1,3-diene
PubChem CID131872006
Molecular FormulaC4H2Cl2N2O4
Molecular Weight212.98 g/mol
Exact Mass211.94
IUPAC Name1,4-dichloro-1,4-dinitrobuta-1,3-diene
SMILESO=[N+]([O-])C(Cl)=CC=C(Cl)[N+](=O)[O-]
InChIInChI=1S/C4H2Cl2N2O4/c5-3(7(9)10)1-2-4(6)8(11)12/h1-2H
InChIKeyPJOOILPFXOZABG-UHFFFAOYSA-N
XLogP1.70
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.98
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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

[(Z)-2-chloro-2-nitroethenyl]benzene
CID 10877784
(Z)-1-chloro-1-nitrohept-1-ene
CID 134986529
hydrogen peroxide;nitric acid
CID 22590704
(E)-but-2-enedioic acid;bis(nitric acid)
CID 172779098
beryllium dinitrate
CID 26126
(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
CID 143594332
2-(2-chloro-2-nitroethenyl)-5-methylthiophene
CID 142578285
azanium;cerium;hydrogen peroxide;nitrate
CID 172815710
(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene
CID 15185263
1-[(Z)-2-chloro-2-nitroethenyl]-2-methoxybenzene
CID 15396657
(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
CID 142091501
beryllium;nitrate;tetrahydrate
CID 19806872

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-1,4-dinitrobuta-1,3-diene?
The IUPAC name of 1,4-dichloro-1,4-dinitrobuta-1,3-diene (CID 131872006) is 1,4-dichloro-1,4-dinitrobuta-1,3-diene.
What is the SMILES notation for 1,4-dichloro-1,4-dinitrobuta-1,3-diene?
The canonical SMILES for 1,4-dichloro-1,4-dinitrobuta-1,3-diene is O=[N+]([O-])C(Cl)=CC=C(Cl)[N+](=O)[O-].
What is the InChIKey of 1,4-dichloro-1,4-dinitrobuta-1,3-diene?
The InChIKey is PJOOILPFXOZABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl2N2O4/c5-3(7(9)10)1-2-4(6)8(11)12/h1-2H.
What are the key properties of 1,4-dichloro-1,4-dinitrobuta-1,3-diene?
1,4-dichloro-1,4-dinitrobuta-1,3-diene has a molecular weight of 212.98 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-1,4-dinitrobuta-1,3-diene is sourced from PubChem (CID 131872006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).