5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene

C13H13Cl — CID 70549664

IUPAC5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC=CC1c1ccccc1
InChIInChI=1S/C13H13Cl/c1-13(14)10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10,12H,1H3
InChIKeyNLXWZDSSGRYWBO-UHFFFAOYSA-N
MW204.70 g/mol
LogP3.89
Rot. Bonds1

About 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene

5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene (PubChem CID 70549664) has the molecular formula C13H13Cl and a molecular weight of 204.70 g/mol. Its IUPAC name is 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene
PubChem CID70549664
Molecular FormulaC13H13Cl
Molecular Weight204.70 g/mol
Exact Mass204.07
IUPAC Name5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC=CC1c1ccccc1
InChIInChI=1S/C13H13Cl/c1-13(14)10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10,12H,1H3
InChIKeyNLXWZDSSGRYWBO-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 53.89
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-5-methyl-6-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene (CID 70549664) is 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene is CC1(Cl)C=CC=CC1c1ccccc1.
What is the InChIKey of 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene?
The InChIKey is NLXWZDSSGRYWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl/c1-13(14)10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10,12H,1H3.
What are the key properties of 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene?
5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene has a molecular weight of 204.70 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 70549664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).