3,4-dichloro-2-methylcyclohepta-1,3,5-triene

C8H8Cl2 — CID 142429780

IUPAC3,4-dichloro-2-methylcyclohepta-1,3,5-triene
SMILESCC1=CCC=CC(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2/c1-6-4-2-3-5-7(9)8(6)10/h3-5H,2H2,1H3
InChIKeyBPMGCEXLJXKTPU-UHFFFAOYSA-N
MW175.06 g/mol
LogP3.58
Rot. Bonds

About 3,4-dichloro-2-methylcyclohepta-1,3,5-triene

3,4-dichloro-2-methylcyclohepta-1,3,5-triene (PubChem CID 142429780) has the molecular formula C8H8Cl2 and a molecular weight of 175.06 g/mol. Its IUPAC name is 3,4-dichloro-2-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3,4-dichloro-2-methylcyclohepta-1,3,5-triene
PubChem CID142429780
Molecular FormulaC8H8Cl2
Molecular Weight175.06 g/mol
Exact Mass174.00
IUPAC Name3,4-dichloro-2-methylcyclohepta-1,3,5-triene
SMILESCC1=CCC=CC(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2/c1-6-4-2-3-5-7(9)8(6)10/h3-5H,2H2,1H3
InChIKeyBPMGCEXLJXKTPU-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.06
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 156888216
5-methyl-4-prop-1-enyl-7H-benzo[7]annulene
CID 91189228
3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene
CID 156829668
3-cyclopropyl-2-methyl-4-(2-methylphenyl)cyclohepta-1,3,5-triene;ethane
CID 143232172
4-bromo-2-methylcyclohepta-1,3,5-triene
CID 143463506
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CID 21059285
(E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol
CID 142246649
N-methyl-2-(4-methyl-1,6-dihydrocyclohepta[b]pyrrol-3-yl)ethanamine
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cyclopenta-1,4-dien-1-yl(methyl)silane
CID 123753309
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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-methylcyclohepta-1,3,5-triene?
The IUPAC name of 3,4-dichloro-2-methylcyclohepta-1,3,5-triene (CID 142429780) is 3,4-dichloro-2-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3,4-dichloro-2-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 3,4-dichloro-2-methylcyclohepta-1,3,5-triene is CC1=CCC=CC(Cl)=C1Cl.
What is the InChIKey of 3,4-dichloro-2-methylcyclohepta-1,3,5-triene?
The InChIKey is BPMGCEXLJXKTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2/c1-6-4-2-3-5-7(9)8(6)10/h3-5H,2H2,1H3.
What are the key properties of 3,4-dichloro-2-methylcyclohepta-1,3,5-triene?
3,4-dichloro-2-methylcyclohepta-1,3,5-triene has a molecular weight of 175.06 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142429780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).