(4S)-bicyclo[2.2.1]hept-5-en-2-one

C7H8O — CID 139246523

IUPAC(4S)-bicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1C[C@H]2C=CC1C2
InChIInChI=1S/C7H8O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2/t5-,6?/m0/s1
InChIKeyHUQXEIFQYCVOPD-ZBHICJROSA-N
MW108.14 g/mol
LogP1.15
Rot. Bonds

About (4S)-bicyclo[2.2.1]hept-5-en-2-one

(4S)-bicyclo[2.2.1]hept-5-en-2-one (PubChem CID 139246523) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is (4S)-bicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(4S)-bicyclo[2.2.1]hept-5-en-2-one
PubChem CID139246523
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name(4S)-bicyclo[2.2.1]hept-5-en-2-one
SMILESO=C1C[C@H]2C=CC1C2
InChIInChI=1S/C7H8O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2/t5-,6?/m0/s1
InChIKeyHUQXEIFQYCVOPD-ZBHICJROSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4S)-bicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (4S)-bicyclo[2.2.1]hept-5-en-2-one (CID 139246523) is (4S)-bicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (4S)-bicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (4S)-bicyclo[2.2.1]hept-5-en-2-one is O=C1C[C@H]2C=CC1C2.
What is the InChIKey of (4S)-bicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is HUQXEIFQYCVOPD-ZBHICJROSA-N. The full InChI is InChI=1S/C7H8O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2/t5-,6?/m0/s1.
What are the key properties of (4S)-bicyclo[2.2.1]hept-5-en-2-one?
(4S)-bicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 108.14 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-bicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 139246523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).