1,2,5-trichloro-3-prop-1-enylbenzene

C9H7Cl3 — CID 173058657

IUPAC1,2,5-trichloro-3-prop-1-enylbenzene
SMILESCC=Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2-5H,1H3
InChIKeyDPXCWFWMTIOQMY-UHFFFAOYSA-N
MW221.51 g/mol
LogP4.68
Rot. Bonds1

About 1,2,5-trichloro-3-prop-1-enylbenzene

1,2,5-trichloro-3-prop-1-enylbenzene (PubChem CID 173058657) has the molecular formula C9H7Cl3 and a molecular weight of 221.51 g/mol. Its IUPAC name is 1,2,5-trichloro-3-prop-1-enylbenzene.

Molecular Properties

Compound Name1,2,5-trichloro-3-prop-1-enylbenzene
PubChem CID173058657
Molecular FormulaC9H7Cl3
Molecular Weight221.51 g/mol
Exact Mass219.96
IUPAC Name1,2,5-trichloro-3-prop-1-enylbenzene
SMILESCC=Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2-5H,1H3
InChIKeyDPXCWFWMTIOQMY-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-3-prop-1-enylbenzene?
The IUPAC name of 1,2,5-trichloro-3-prop-1-enylbenzene (CID 173058657) is 1,2,5-trichloro-3-prop-1-enylbenzene.
What is the SMILES notation for 1,2,5-trichloro-3-prop-1-enylbenzene?
The canonical SMILES for 1,2,5-trichloro-3-prop-1-enylbenzene is CC=Cc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1,2,5-trichloro-3-prop-1-enylbenzene?
The InChIKey is DPXCWFWMTIOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2-5H,1H3.
What are the key properties of 1,2,5-trichloro-3-prop-1-enylbenzene?
1,2,5-trichloro-3-prop-1-enylbenzene has a molecular weight of 221.51 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trichloro-3-prop-1-enylbenzene is sourced from PubChem (CID 173058657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).