1,3,3-trichloro-2-methylprop-1-ene

C4H5Cl3 — CID 524158

IUPAC1,3,3-trichloro-2-methylprop-1-ene
SMILESCC(=CCl)C(Cl)Cl
InChIInChI=1S/C4H5Cl3/c1-3(2-5)4(6)7/h2,4H,1H3
InChIKeyRPKXMPUNLARZKR-UHFFFAOYSA-N
MW159.44 g/mol
LogP2.93
Rot. Bonds1

About 1,3,3-trichloro-2-methylprop-1-ene

1,3,3-trichloro-2-methylprop-1-ene (PubChem CID 524158) has the molecular formula C4H5Cl3 and a molecular weight of 159.44 g/mol. Its IUPAC name is 1,3,3-trichloro-2-methylprop-1-ene.

Molecular Properties

Compound Name1,3,3-trichloro-2-methylprop-1-ene
PubChem CID524158
Molecular FormulaC4H5Cl3
Molecular Weight159.44 g/mol
Exact Mass157.95
IUPAC Name1,3,3-trichloro-2-methylprop-1-ene
SMILESCC(=CCl)C(Cl)Cl
InChIInChI=1S/C4H5Cl3/c1-3(2-5)4(6)7/h2,4H,1H3
InChIKeyRPKXMPUNLARZKR-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-2-methyl-1-propene
CID 11241
1-Propene, 1-chloro-2-methyl-
CID 10555
3-Chloro-2-chloromethyl-1-propene
CID 15859
3,3,3-Trichloro-2-methyl-1-propene
CID 20862
1,3-Dichloro-2-methyl-1-propene
CID 642193
3,3-Dichloro-2-methyl-1-propene
CID 115272
1,1,3-Trichloro-2-methyl-1-propene
CID 35875
Z-1,3-Dichloro-2-methyl-propene
CID 643913
1,3-Dichloro-2-chloromethylpropene
CID 25802
1,3,3,3-Tetrachloro-2-methyl-1-propene
CID 57167289
2-Chloromethyl-3,3-dichloropropene
CID 43492
1,3-Dichloro-2-methylpropene
CID 18801

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trichloro-2-methylprop-1-ene?
The IUPAC name of 1,3,3-trichloro-2-methylprop-1-ene (CID 524158) is 1,3,3-trichloro-2-methylprop-1-ene.
What is the SMILES notation for 1,3,3-trichloro-2-methylprop-1-ene?
The canonical SMILES for 1,3,3-trichloro-2-methylprop-1-ene is CC(=CCl)C(Cl)Cl.
What is the InChIKey of 1,3,3-trichloro-2-methylprop-1-ene?
The InChIKey is RPKXMPUNLARZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3/c1-3(2-5)4(6)7/h2,4H,1H3.
What are the key properties of 1,3,3-trichloro-2-methylprop-1-ene?
1,3,3-trichloro-2-methylprop-1-ene has a molecular weight of 159.44 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trichloro-2-methylprop-1-ene is sourced from PubChem (CID 524158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).