bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate

C11H16O2 — CID 88655487

IUPACbicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate
SMILESC1=CC2C=CC1C2.CC(C)OC=O
InChIInChI=1S/C7H8.C4H8O2/c1-2-7-4-3-6(1)5-7;1-4(2)6-3-5/h1-4,6-7H,5H2;3-4H,1-2H3
InChIKeySNFOCRSMMFJQAO-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.32
Rot. Bonds2

About bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate

bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate (PubChem CID 88655487) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate
PubChem CID88655487
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate
SMILESC1=CC2C=CC1C2.CC(C)OC=O
InChIInChI=1S/C7H8.C4H8O2/c1-2-7-4-3-6(1)5-7;1-4(2)6-3-5/h1-4,6-7H,5H2;3-4H,1-2H3
InChIKeySNFOCRSMMFJQAO-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate (CID 88655487) is bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate is C1=CC2C=CC1C2.CC(C)OC=O.
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate?
The InChIKey is SNFOCRSMMFJQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H8O2/c1-2-7-4-3-6(1)5-7;1-4(2)6-3-5/h1-4,6-7H,5H2;3-4H,1-2H3.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate?
bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate has a molecular weight of 180.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-2,5-diene;propan-2-yl formate is sourced from PubChem (CID 88655487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).