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

C10H15Cl — CID 172602066

IUPAC5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene
SMILESCC1=CCC(Cl)C=C1C(C)C
InChIInChI=1S/C10H15Cl/c1-7(2)10-6-9(11)5-4-8(10)3/h4,6-7,9H,5H2,1-3H3
InChIKeyRGBHZJFQJALGFR-UHFFFAOYSA-N
MW170.68 g/mol
LogP3.53
Rot. Bonds1

About 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene

5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene (PubChem CID 172602066) has the molecular formula C10H15Cl and a molecular weight of 170.68 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene
PubChem CID172602066
Molecular FormulaC10H15Cl
Molecular Weight170.68 g/mol
Exact Mass170.09
IUPAC Name5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene
SMILESCC1=CCC(Cl)C=C1C(C)C
InChIInChI=1S/C10H15Cl/c1-7(2)10-6-9(11)5-4-8(10)3/h4,6-7,9H,5H2,1-3H3
InChIKeyRGBHZJFQJALGFR-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene (CID 172602066) is 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene is CC1=CCC(Cl)C=C1C(C)C.
What is the InChIKey of 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is RGBHZJFQJALGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl/c1-7(2)10-6-9(11)5-4-8(10)3/h4,6-7,9H,5H2,1-3H3.
What are the key properties of 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene?
5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 170.68 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 172602066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).