3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene

C10H15Cl — CID 153352774

IUPAC3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC1=C(C(C)C)C(Cl)=CCC1
InChIInChI=1S/C10H15Cl/c1-7(2)10-8(3)5-4-6-9(10)11/h6-7H,4-5H2,1-3H3
InChIKeyGGTSXXVNMIVZPY-UHFFFAOYSA-N
MW170.68 g/mol
LogP3.88
Rot. Bonds1

About 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene

3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 153352774) has the molecular formula C10H15Cl and a molecular weight of 170.68 g/mol. Its IUPAC name is 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID153352774
Molecular FormulaC10H15Cl
Molecular Weight170.68 g/mol
Exact Mass170.09
IUPAC Name3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC1=C(C(C)C)C(Cl)=CCC1
InChIInChI=1S/C10H15Cl/c1-7(2)10-8(3)5-4-6-9(10)11/h6-7H,4-5H2,1-3H3
InChIKeyGGTSXXVNMIVZPY-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.68
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-chloro-1-methyl-2-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 167200063
2,6-dimethylcyclohexa-1,5-dien-1-ol
CID 14982407
1,3-dimethyl-2,4-di(propan-2-yl)cyclohexa-1,3-diene
CID 164990673
4,6-dimethyl-5-propan-2-yl-2,3-dihydropyridine
CID 123661159
1,3-dimethyl-2-[(1Z)-3-methylpenta-1,4-dienyl]cyclohexa-1,3-diene
CID 145256525
1-methylcyclobutene;sulfane
CID 90109296
ethane;1-methylcyclobutene
CID 91484029
2,6-dichlorocyclohexa-1,5-diene-1-carbaldehyde
CID 142221757
5,6-dimethylcyclohexa-1,5-dien-1-amine
CID 143080216
7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid
CID 123695600
ethane;3-ethenyl-1,2-dimethylcyclohexa-1,3-diene
CID 143703255
3-fluoro-2-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 145369202

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene (CID 153352774) is 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene is CC1=C(C(C)C)C(Cl)=CCC1.
What is the InChIKey of 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is GGTSXXVNMIVZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl/c1-7(2)10-8(3)5-4-6-9(10)11/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene?
3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 170.68 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 153352774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).