1-tert-butyl-5-chlorocyclohexa-1,3-diene

C10H15Cl — CID 173042938

IUPAC1-tert-butyl-5-chlorocyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=CC(Cl)C1
InChIInChI=1S/C10H15Cl/c1-10(2,3)8-5-4-6-9(11)7-8/h4-6,9H,7H2,1-3H3
InChIKeyABUDJWDLYZNKLF-UHFFFAOYSA-N
MW170.68 g/mol
LogP3.53
Rot. Bonds

About 1-tert-butyl-5-chlorocyclohexa-1,3-diene

1-tert-butyl-5-chlorocyclohexa-1,3-diene (PubChem CID 173042938) has the molecular formula C10H15Cl and a molecular weight of 170.68 g/mol. Its IUPAC name is 1-tert-butyl-5-chlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-5-chlorocyclohexa-1,3-diene
PubChem CID173042938
Molecular FormulaC10H15Cl
Molecular Weight170.68 g/mol
Exact Mass170.09
IUPAC Name1-tert-butyl-5-chlorocyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=CC(Cl)C1
InChIInChI=1S/C10H15Cl/c1-10(2,3)8-5-4-6-9(11)7-8/h4-6,9H,7H2,1-3H3
InChIKeyABUDJWDLYZNKLF-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.68
LogP ≤ 53.53
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

5-bromo-1-tert-butylcyclohexa-1,3-diene
CID 173042940
5-chloro-1-methoxycyclohexa-1,3-diene
CID 22747502
5-chlorocyclohexa-1,3-diene-1-carbaldehyde
CID 166963404
1-tert-butylcyclopenta-1,3-diene;dichlorozirconium
CID 175242307
1,4-ditert-butyl-5-methylcyclohexa-1,3-diene
CID 174004758
4-tert-butyl-1,2-dimethyl-2,3-dihydropyridin-1-ium
CID 170144837
1,5-ditert-butylcyclohexa-2,4-dien-1-amine
CID 170563172
(5R)-5-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 131977860
1-tert-butyl-4-iodocyclohexa-1,3-diene
CID 70804776
1-tert-butyl-4-methylcyclopentene
CID 13234608
1-(5-chlorocyclohexa-1,3-dien-1-yl)-1-(5-chlorocyclohexa-2,4-dien-1-yl)butan-2-ol
CID 123879774
5-butyl-1,4-ditert-butylcyclohexa-1,3-diene
CID 25208646

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chlorocyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-5-chlorocyclohexa-1,3-diene (CID 173042938) is 1-tert-butyl-5-chlorocyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-5-chlorocyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-5-chlorocyclohexa-1,3-diene is CC(C)(C)C1=CC=CC(Cl)C1.
What is the InChIKey of 1-tert-butyl-5-chlorocyclohexa-1,3-diene?
The InChIKey is ABUDJWDLYZNKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl/c1-10(2,3)8-5-4-6-9(11)7-8/h4-6,9H,7H2,1-3H3.
What are the key properties of 1-tert-butyl-5-chlorocyclohexa-1,3-diene?
1-tert-butyl-5-chlorocyclohexa-1,3-diene has a molecular weight of 170.68 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chlorocyclohexa-1,3-diene is sourced from PubChem (CID 173042938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).