1,2,4-trichloro-3-methylbuta-1,3-diene

C5H5Cl3 — CID 71430136

IUPAC1,2,4-trichloro-3-methylbuta-1,3-diene
SMILESCC(=CCl)C(Cl)=CCl
InChIInChI=1S/C5H5Cl3/c1-4(2-6)5(8)3-7/h2-3H,1H3
InChIKeyMLSCQDCSQLOFAR-UHFFFAOYSA-N
MW171.45 g/mol
LogP3.45
Rot. Bonds1

About 1,2,4-trichloro-3-methylbuta-1,3-diene

1,2,4-trichloro-3-methylbuta-1,3-diene (PubChem CID 71430136) has the molecular formula C5H5Cl3 and a molecular weight of 171.45 g/mol. Its IUPAC name is 1,2,4-trichloro-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name1,2,4-trichloro-3-methylbuta-1,3-diene
PubChem CID71430136
Molecular FormulaC5H5Cl3
Molecular Weight171.45 g/mol
Exact Mass169.95
IUPAC Name1,2,4-trichloro-3-methylbuta-1,3-diene
SMILESCC(=CCl)C(Cl)=CCl
InChIInChI=1S/C5H5Cl3/c1-4(2-6)5(8)3-7/h2-3H,1H3
InChIKeyMLSCQDCSQLOFAR-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.45
LogP ≤ 53.45
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

(1Z)-1,2,3-trichlorobuta-1,3-diene
CID 6433283
(2E,4E)-3-chloro-4-methylhexa-2,4-diene
CID 144881420
(E)-1-bromo-1,2-dichloroethene
CID 15120764
(Z)-1,2-dichloro-4-methylpent-1-en-3-one
CID 59403646
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
1,1,2-trichloroethene
CID 23616282
2,3-dichloroprop-2-enoic acid;hydrochloride
CID 173046582
CID 175192206
CID 175192206
1,1,2-trichloroethene;dihydrobromide
CID 88822870
iron;1,1,2-trichloroethene
CID 87567250
(E)-1,1,3,4-tetrachlorobut-3-en-2-one
CID 87197692

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-3-methylbuta-1,3-diene?
The IUPAC name of 1,2,4-trichloro-3-methylbuta-1,3-diene (CID 71430136) is 1,2,4-trichloro-3-methylbuta-1,3-diene.
What is the SMILES notation for 1,2,4-trichloro-3-methylbuta-1,3-diene?
The canonical SMILES for 1,2,4-trichloro-3-methylbuta-1,3-diene is CC(=CCl)C(Cl)=CCl.
What is the InChIKey of 1,2,4-trichloro-3-methylbuta-1,3-diene?
The InChIKey is MLSCQDCSQLOFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3/c1-4(2-6)5(8)3-7/h2-3H,1H3.
What are the key properties of 1,2,4-trichloro-3-methylbuta-1,3-diene?
1,2,4-trichloro-3-methylbuta-1,3-diene has a molecular weight of 171.45 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-3-methylbuta-1,3-diene is sourced from PubChem (CID 71430136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).