1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene

C4BrCl4NO2 — CID 131843930

IUPAC1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene
SMILESO=[N+]([O-])C(=C(Cl)Br)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4BrCl4NO2/c5-3(7)2(10(11)12)1(6)4(8)9
InChIKeyXAQRMKANGXHDPW-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.95
Rot. Bonds2

About 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene

1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene (PubChem CID 131843930) has the molecular formula C4BrCl4NO2 and a molecular weight of 315.77 g/mol. Its IUPAC name is 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene.

Molecular Properties

Compound Name1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene
PubChem CID131843930
Molecular FormulaC4BrCl4NO2
Molecular Weight315.77 g/mol
Exact Mass312.79
IUPAC Name1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene
SMILESO=[N+]([O-])C(=C(Cl)Br)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4BrCl4NO2/c5-3(7)2(10(11)12)1(6)4(8)9
InChIKeyXAQRMKANGXHDPW-UHFFFAOYSA-N
XLogP3.95
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene
CID 15185263
1,6-bis[[(1E,3Z)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl]hexane
CID 10078492
4-[(3E)-4-bromo-3,4-dichloro-1-morpholin-4-yl-2-nitrobuta-1,3-dienyl]morpholine
CID 3005112
[(1E)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylcyclohexane
CID 15183332
1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole
CID 134922227
1-[(1E,3E)-4-bromo-1,3,4-trichloro-2-nitrobuta-1,3-dienyl]sulfanyl-4-nitrobenzene
CID 15183327
1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene
CID 177390471
1-methoxy-4-[[(1Z)-1,3,4,4-tetrachloro-2-nitrobuta-1,3-dienyl]sulfanylmethyl]benzene
CID 135004453
3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine
CID 98461418
(2E)-2-[(Z)-3-bromo-2,3-dichloro-1-nitroprop-2-enylidene]-1,3-oxazolidine
CID 6041231
1,4-dichloro-1,4-dinitrobuta-1,3-diene
CID 131872006
beryllium dinitrate
CID 26126

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene?
The IUPAC name of 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene (CID 131843930) is 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene.
What is the SMILES notation for 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene?
The canonical SMILES for 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene is O=[N+]([O-])C(=C(Cl)Br)C(Cl)=C(Cl)Cl.
What is the InChIKey of 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene?
The InChIKey is XAQRMKANGXHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4BrCl4NO2/c5-3(7)2(10(11)12)1(6)4(8)9.
What are the key properties of 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene?
1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene has a molecular weight of 315.77 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,3,4,4-tetrachloro-2-nitrobuta-1,3-diene is sourced from PubChem (CID 131843930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).