1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene

C8H7Cl3 — CID 142944405

IUPAC1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene
SMILESCC1=C(Cl)C=CC(Cl)C(Cl)=C1
InChIInChI=1S/C8H7Cl3/c1-5-4-8(11)7(10)3-2-6(5)9/h2-4,7H,1H3
InChIKeyGSYSIEVGLIVRDD-UHFFFAOYSA-N
MW209.50 g/mol
LogP3.80
Rot. Bonds

About 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene

1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene (PubChem CID 142944405) has the molecular formula C8H7Cl3 and a molecular weight of 209.50 g/mol. Its IUPAC name is 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene
PubChem CID142944405
Molecular FormulaC8H7Cl3
Molecular Weight209.50 g/mol
Exact Mass207.96
IUPAC Name1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene
SMILESCC1=C(Cl)C=CC(Cl)C(Cl)=C1
InChIInChI=1S/C8H7Cl3/c1-5-4-8(11)7(10)3-2-6(5)9/h2-4,7H,1H3
InChIKeyGSYSIEVGLIVRDD-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.50
LogP ≤ 53.80
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

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CID 130391076
4-chloro-5-methylcyclohexa-2,4-diene-1-thiol
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4-chloro-6-methoxy-2-methyl-4a,8a-dihydroquinoline
CID 3561578
1,6-dichlorocyclohexa-1,4-diene
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2,6-dichlorocyclohex-4-ene-1,3-dione
CID 67689500
1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium
CID 88524321
2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol
CID 143396088
5-chloro-1,3-dimethylcyclopenta-1,3-diene
CID 174422418
1-chloro-4,7-dimethylcyclohepta-1,3,5-triene
CID 123998921
2-(5,6-dimethyl-1,2-dihydrophosphinin-2-yl)acetonitrile
CID 142170610
6-chloro-2,5-dimethylcyclohexa-1,3-dien-1-ol
CID 145414627

Frequently Asked Questions

What is the IUPAC name of 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene?
The IUPAC name of 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene (CID 142944405) is 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene is CC1=C(Cl)C=CC(Cl)C(Cl)=C1.
What is the InChIKey of 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene?
The InChIKey is GSYSIEVGLIVRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3/c1-5-4-8(11)7(10)3-2-6(5)9/h2-4,7H,1H3.
What are the key properties of 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene?
1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene has a molecular weight of 209.50 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trichloro-3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142944405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).