5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene

C9H13Cl — CID 141115127

IUPAC5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1(C)CCl
InChIInChI=1S/C9H13Cl/c1-8-5-3-4-6-9(8,2)7-10/h3-6,8H,7H2,1-2H3
InChIKeyCTECJHIZNBLGHK-UHFFFAOYSA-N
MW156.66 g/mol
LogP2.99
Rot. Bonds1

About 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene

5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 141115127) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene
PubChem CID141115127
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1(C)CCl
InChIInChI=1S/C9H13Cl/c1-8-5-3-4-6-9(8,2)7-10/h3-6,8H,7H2,1-2H3
InChIKeyCTECJHIZNBLGHK-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.66
LogP ≤ 52.99
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

(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 66826478
(1,6-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 140980510
1-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 150816987
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine
CID 67656494
2-[(1S,6S)-1,6-dimethylcyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 97049712
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-dimethylbenzene
CID 141380218
(1,6-dimethylcyclohexa-2,4-dien-1-yl)-dipropylphosphane
CID 141415091
benzyl-bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)phosphane
CID 141415068
6-methyl-6-propylcyclohexa-2,4-dien-1-ol
CID 70425979
5-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylsulfonylsulfonylsulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141143563
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene (CID 141115127) is 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene is CC1C=CC=CC1(C)CCl.
What is the InChIKey of 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is CTECJHIZNBLGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl/c1-8-5-3-4-6-9(8,2)7-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene?
5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 156.66 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 141115127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).