(1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene

C5H5Cl3 — CID 13213505

IUPAC(1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene
SMILESC=C(CCl)/C(Cl)=C\Cl
InChIInChI=1S/C5H5Cl3/c1-4(2-6)5(8)3-7/h3H,1-2H2/b5-3+
InChIKeyKLWMUOHIFYRTBF-HWKANZROSA-N
MW171.45 g/mol
LogP3.10
Rot. Bonds2

About (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene

(1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene (PubChem CID 13213505) has the molecular formula C5H5Cl3 and a molecular weight of 171.45 g/mol. Its IUPAC name is (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene.

Molecular Properties

Compound Name(1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene
PubChem CID13213505
Molecular FormulaC5H5Cl3
Molecular Weight171.45 g/mol
Exact Mass169.95
IUPAC Name(1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene
SMILESC=C(CCl)/C(Cl)=C\Cl
InChIInChI=1S/C5H5Cl3/c1-4(2-6)5(8)3-7/h3H,1-2H2/b5-3+
InChIKeyKLWMUOHIFYRTBF-HWKANZROSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1,2,3-trichlorobuta-1,3-diene
CID 6433283
(2-chloro-1-ethenoxyethylidene)-sulfidooxidanium
CID 140976659
dichloromethane;prop-2-enoyl chloride
CID 146265417
(Z)-1,3-dichloroprop-1-en-2-amine
CID 143383463
1,2,4-trichloro-3-methylbuta-1,3-diene
CID 71430136
2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
CID 173459791
1-chloroethenyl 2-chloroacetate
CID 174342485
1,1,2-trichloroethene
CID 23616282
(E)-2-chloro-1-dichlorophosphoryl-3-methylidenepent-1-ene
CID 134894054
2,3-dichloroprop-2-enoic acid;hydrochloride
CID 173046582
(E)-N-(2-but-3-enoxyethyl)-2,3-dichloroprop-2-en-1-amine
CID 106401566
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773

Frequently Asked Questions

What is the IUPAC name of (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene?
The IUPAC name of (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene (CID 13213505) is (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene.
What is the SMILES notation for (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene?
The canonical SMILES for (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene is C=C(CCl)/C(Cl)=C\Cl.
What is the InChIKey of (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene?
The InChIKey is KLWMUOHIFYRTBF-HWKANZROSA-N. The full InChI is InChI=1S/C5H5Cl3/c1-4(2-6)5(8)3-7/h3H,1-2H2/b5-3+.
What are the key properties of (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene?
(1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene has a molecular weight of 171.45 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1,2-dichloro-3-(chloromethyl)buta-1,3-diene is sourced from PubChem (CID 13213505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).