1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene

C9H12 — CID 14454997

IUPAC1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene
SMILESCC12C=CC(C)(C=C1)C2
InChIInChI=1S/C9H12/c1-8-3-5-9(2,7-8)6-4-8/h3-6H,7H2,1-2H3
InChIKeyYGOHRBMDGHNPQQ-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds

About 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene

1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 14454997) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID14454997
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene
SMILESCC12C=CC(C)(C=C1)C2
InChIInChI=1S/C9H12/c1-8-3-5-9(2,7-8)6-4-8/h3-6H,7H2,1-2H3
InChIKeyYGOHRBMDGHNPQQ-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene (CID 14454997) is 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene is CC12C=CC(C)(C=C1)C2.
What is the InChIKey of 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is YGOHRBMDGHNPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-8-3-5-9(2,7-8)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene?
1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 120.19 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 14454997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).