5-chloro-6-methylidenecyclohexa-1,3-diene

C7H7Cl — CID 54066459

IUPAC5-chloro-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C=CC=CC1Cl
InChIInChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5,7H,1H2
InChIKeyCKYCEUAGIAFFEQ-UHFFFAOYSA-N
MW126.59 g/mol
LogP2.28
Rot. Bonds

About 5-chloro-6-methylidenecyclohexa-1,3-diene

5-chloro-6-methylidenecyclohexa-1,3-diene (PubChem CID 54066459) has the molecular formula C7H7Cl and a molecular weight of 126.59 g/mol. Its IUPAC name is 5-chloro-6-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-6-methylidenecyclohexa-1,3-diene
PubChem CID54066459
Molecular FormulaC7H7Cl
Molecular Weight126.59 g/mol
Exact Mass126.02
IUPAC Name5-chloro-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C=CC=CC1Cl
InChIInChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5,7H,1H2
InChIKeyCKYCEUAGIAFFEQ-UHFFFAOYSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.59
LogP ≤ 52.28
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-methylidenecyclohexa-1,3-diene?
The IUPAC name of 5-chloro-6-methylidenecyclohexa-1,3-diene (CID 54066459) is 5-chloro-6-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-6-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-6-methylidenecyclohexa-1,3-diene is C=C1C=CC=CC1Cl.
What is the InChIKey of 5-chloro-6-methylidenecyclohexa-1,3-diene?
The InChIKey is CKYCEUAGIAFFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5,7H,1H2.
What are the key properties of 5-chloro-6-methylidenecyclohexa-1,3-diene?
5-chloro-6-methylidenecyclohexa-1,3-diene has a molecular weight of 126.59 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 54066459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).