5-chloro-1,4,6-trimethylcyclohexa-1,3-diene

C9H13Cl — CID 123414531

IUPAC5-chloro-1,4,6-trimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(C)C(Cl)C1C
InChIInChI=1S/C9H13Cl/c1-6-4-5-7(2)9(10)8(6)3/h4-5,8-9H,1-3H3
InChIKeyDQAMHPQNCGQKOQ-UHFFFAOYSA-N
MW156.66 g/mol
LogP3.14
Rot. Bonds

About 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene

5-chloro-1,4,6-trimethylcyclohexa-1,3-diene (PubChem CID 123414531) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-1,4,6-trimethylcyclohexa-1,3-diene
PubChem CID123414531
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name5-chloro-1,4,6-trimethylcyclohexa-1,3-diene
SMILESCC1=CC=C(C)C(Cl)C1C
InChIInChI=1S/C9H13Cl/c1-6-4-5-7(2)9(10)8(6)3/h4-5,8-9H,1-3H3
InChIKeyDQAMHPQNCGQKOQ-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.66
LogP ≤ 53.14
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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4-(Chloromethyl)cyclohexene
CID 556956
1-(Chloromethyl)-4-prop-1-en-2-ylcyclohexene
CID 11105804
1-Chloro-2-(cyclohex-3-enyl)ethane
CID 12480857
3-(2-Chloroethyl)cyclohexene
CID 13866449
2-Chloro-2-propylbenzene
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3-Chloro-1,5,5-trimethylcyclohex-1-ene
CID 65174084
(E)-6-chloro-3,4,6-trimethylhept-2-ene
CID 170848958
(4R,6R)-6-chloro-2,4-dimethylhept-2-ene
CID 170849205
5-Chloro-6-ethyl-1-fluorocyclohexa-1,3-diene
CID 20777183
6-Chloro-2-fluoro-5-propylcyclohexa-1,3-diene
CID 66612589

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene (CID 123414531) is 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene is CC1=CC=C(C)C(Cl)C1C.
What is the InChIKey of 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene?
The InChIKey is DQAMHPQNCGQKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl/c1-6-4-5-7(2)9(10)8(6)3/h4-5,8-9H,1-3H3.
What are the key properties of 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene?
5-chloro-1,4,6-trimethylcyclohexa-1,3-diene has a molecular weight of 156.66 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,4,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 123414531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).