7-chlorobicyclo[2.2.1]hepta-1,3-diene

C7H7Cl — CID 21122144

IUPAC7-chlorobicyclo[2.2.1]hepta-1,3-diene
SMILESClC1C2=CC=C1CC2
InChIInChI=1S/C7H7Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,7H,3-4H2
InChIKeyKKEKQRSSROKSJE-UHFFFAOYSA-N
MW126.59 g/mol
LogP2.25
Rot. Bonds

About 7-chlorobicyclo[2.2.1]hepta-1,3-diene

7-chlorobicyclo[2.2.1]hepta-1,3-diene (PubChem CID 21122144) has the molecular formula C7H7Cl and a molecular weight of 126.59 g/mol. Its IUPAC name is 7-chlorobicyclo[2.2.1]hepta-1,3-diene.

Molecular Properties

Compound Name7-chlorobicyclo[2.2.1]hepta-1,3-diene
PubChem CID21122144
Molecular FormulaC7H7Cl
Molecular Weight126.59 g/mol
Exact Mass126.02
IUPAC Name7-chlorobicyclo[2.2.1]hepta-1,3-diene
SMILESClC1C2=CC=C1CC2
InChIInChI=1S/C7H7Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,7H,3-4H2
InChIKeyKKEKQRSSROKSJE-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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 7-chlorobicyclo[2.2.1]hepta-1,3-diene?
The IUPAC name of 7-chlorobicyclo[2.2.1]hepta-1,3-diene (CID 21122144) is 7-chlorobicyclo[2.2.1]hepta-1,3-diene.
What is the SMILES notation for 7-chlorobicyclo[2.2.1]hepta-1,3-diene?
The canonical SMILES for 7-chlorobicyclo[2.2.1]hepta-1,3-diene is ClC1C2=CC=C1CC2.
What is the InChIKey of 7-chlorobicyclo[2.2.1]hepta-1,3-diene?
The InChIKey is KKEKQRSSROKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,7H,3-4H2.
What are the key properties of 7-chlorobicyclo[2.2.1]hepta-1,3-diene?
7-chlorobicyclo[2.2.1]hepta-1,3-diene has a molecular weight of 126.59 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorobicyclo[2.2.1]hepta-1,3-diene is sourced from PubChem (CID 21122144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).