1-chloro-3,7-dimethylcyclohepta-1,3,5-triene

C9H11Cl — CID 143627296

IUPAC1-chloro-3,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC(C)C(Cl)=C1
InChIInChI=1S/C9H11Cl/c1-7-4-3-5-8(2)9(10)6-7/h3-6,8H,1-2H3
InChIKeyHAGROSMIHJKATA-UHFFFAOYSA-N
MW154.64 g/mol
LogP3.26
Rot. Bonds

About 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene

1-chloro-3,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 143627296) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-chloro-3,7-dimethylcyclohepta-1,3,5-triene
PubChem CID143627296
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name1-chloro-3,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC(C)C(Cl)=C1
InChIInChI=1S/C9H11Cl/c1-7-4-3-5-8(2)9(10)6-7/h3-6,8H,1-2H3
InChIKeyHAGROSMIHJKATA-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-4,7-dimethylcyclohepta-1,3,5-triene
CID 123998921
difluorozirconium;1,5-dimethylcyclopenta-1,3-diene
CID 174427609
(1S)-2-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 67478277
3-chloro-N,7-dimethylcyclohepta-1,3,5-triene-1-carboxamide
CID 123697505
dichlorotitanium;5-methyl-1-propan-2-ylcyclopenta-1,3-diene
CID 174388271
1-chloro-6-cyclopropyl-5-methylcyclohexa-1,3-diene
CID 175915204
2-N-tert-butyl-4-methylcyclohepta-2,4,6-triene-1,2-diamine
CID 134239626
7-fluoro-3-methylcyclohepta-1,3,5-triene
CID 126632943
1-ethyl-5-methylcyclopenta-1,3-diene;titanium
CID 174586212
methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670722
(1Z,3Z,5Z,7Z)-1,3-dimethylcycloocta-1,3,5,7-tetraene
CID 139752949
1,6,7-trimethylcyclohepta-1,3,5-triene
CID 123961293

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene (CID 143627296) is 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene is CC1=CC=CC(C)C(Cl)=C1.
What is the InChIKey of 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is HAGROSMIHJKATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c1-7-4-3-5-8(2)9(10)6-7/h3-6,8H,1-2H3.
What are the key properties of 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene?
1-chloro-3,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 154.64 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143627296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).