5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene

C10H13Cl — CID 123945513

IUPAC5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene
SMILESCC1=CC(C2CC2)C(Cl)C=C1
InChIInChI=1S/C10H13Cl/c1-7-2-5-10(11)9(6-7)8-3-4-8/h2,5-6,8-10H,3-4H2,1H3
InChIKeyFXRHNWILQWUBND-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.14
Rot. Bonds1

About 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene

5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene (PubChem CID 123945513) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene
PubChem CID123945513
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene
SMILESCC1=CC(C2CC2)C(Cl)C=C1
InChIInChI=1S/C10H13Cl/c1-7-2-5-10(11)9(6-7)8-3-4-8/h2,5-6,8-10H,3-4H2,1H3
InChIKeyFXRHNWILQWUBND-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
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 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene (CID 123945513) is 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene is CC1=CC(C2CC2)C(Cl)C=C1.
What is the InChIKey of 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene?
The InChIKey is FXRHNWILQWUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl/c1-7-2-5-10(11)9(6-7)8-3-4-8/h2,5-6,8-10H,3-4H2,1H3.
What are the key properties of 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene?
5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene has a molecular weight of 168.67 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 5-chloro-6-cyclopropyl-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 123945513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).