1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride

C4HCl7 — CID 157094529

IUPAC1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride
SMILESCl.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4Cl6.ClH/c5-1(3(7)8)2(6)4(9)10;/h;1H
InChIKeyDYQKLHRZRSYLHK-UHFFFAOYSA-N
MW297.22 g/mol
LogP5.18
Rot. Bonds1

About 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride

1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride (PubChem CID 157094529) has the molecular formula C4HCl7 and a molecular weight of 297.22 g/mol. Its IUPAC name is 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride.

Molecular Properties

Compound Name1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride
PubChem CID157094529
Molecular FormulaC4HCl7
Molecular Weight297.22 g/mol
Exact Mass293.79
IUPAC Name1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride
SMILESCl.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4Cl6.ClH/c5-1(3(7)8)2(6)4(9)10;/h;1H
InChIKeyDYQKLHRZRSYLHK-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.22
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,1,2,3,4,4-hexachlorobuta-1,3-diene;1,1,1,2,2,2-hexachloroethane
CID 160669279
1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene
CID 71324461
alumane;hypochlorous acid;hydrochloride
CID 172999144
ethene;1,1,2,2-tetrachloroethene;tetrahydrochloride
CID 172763855
2,3,3-trichloroprop-2-enoic acid
CID 16742
hypochlorous acid
CID 161233655
(3Z)-1,1,2,3,4-pentachloro-4-nitrobuta-1,3-diene
CID 15185263
1,1,2,2-tetrachloroethene;dicyanide;dihydrochloride
CID 172819342
(1Z)-2,3,3-trichloro-N-hydroxyprop-2-enimidoyl chloride
CID 134856758
(1E)-1-tert-butylsulfanyl-1,2,3,4,4-pentachlorobuta-1,3-diene
CID 3036424
3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid
CID 3388784
1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene
CID 174642952

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride?
The IUPAC name of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride (CID 157094529) is 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride.
What is the SMILES notation for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride?
The canonical SMILES for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride is Cl.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride?
The InChIKey is DYQKLHRZRSYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl6.ClH/c5-1(3(7)8)2(6)4(9)10;/h;1H.
What are the key properties of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride?
1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride has a molecular weight of 297.22 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;hydrochloride is sourced from PubChem (CID 157094529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).