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

C9H13Cl — CID 129209152

IUPAC6-chloro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC=CCC1Cl
InChIInChI=1S/C9H13Cl/c1-7(2)8-5-3-4-6-9(8)10/h3-5,7,9H,6H2,1-2H3
InChIKeyMIPCFVIQWTXUAT-UHFFFAOYSA-N
MW156.66 g/mol
LogP3.14
Rot. Bonds1

About 6-chloro-1-propan-2-ylcyclohexa-1,3-diene

6-chloro-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 129209152) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is 6-chloro-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID129209152
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name6-chloro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC=CCC1Cl
InChIInChI=1S/C9H13Cl/c1-7(2)8-5-3-4-6-9(8)10/h3-5,7,9H,6H2,1-2H3
InChIKeyMIPCFVIQWTXUAT-UHFFFAOYSA-N
XLogP3.14
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 ≤ 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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 6-chloro-1-propan-2-ylcyclohexa-1,3-diene (CID 129209152) is 6-chloro-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-1-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC=CCC1Cl.
What is the InChIKey of 6-chloro-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is MIPCFVIQWTXUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl/c1-7(2)8-5-3-4-6-9(8)10/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 6-chloro-1-propan-2-ylcyclohexa-1,3-diene?
6-chloro-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 156.66 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 129209152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).