bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile

C24H28N2O2 — CID 161076170

IUPACbicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile
SMILESC1=CCCC=C1.C=CC#N.N#CC1CC2C=CC1CC2.O=C1C=CC(O)C=C1
InChIInChI=1S/C9H11N.C6H6O2.C6H8.C3H3N/c10-6-9-5-7-1-3-8(9)4-2-7;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-2-3-4/h1,3,7-9H,2,4-5H2;1-5,7H;1-4H,5-6H2;2H,1H2
InChIKeyUFHPIWVKEVGQEE-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.74
Rot. Bonds

About bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile

bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile (PubChem CID 161076170) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile.

Molecular Properties

Compound Namebicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile
PubChem CID161076170
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Namebicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile
SMILESC1=CCCC=C1.C=CC#N.N#CC1CC2C=CC1CC2.O=C1C=CC(O)C=C1
InChIInChI=1S/C9H11N.C6H6O2.C6H8.C3H3N/c10-6-9-5-7-1-3-8(9)4-2-7;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-2-3-4/h1,3,7-9H,2,4-5H2;1-5,7H;1-4H,5-6H2;2H,1H2
InChIKeyUFHPIWVKEVGQEE-UHFFFAOYSA-N
XLogP4.74
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile?
The IUPAC name of bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile (CID 161076170) is bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile.
What is the SMILES notation for bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile?
The canonical SMILES for bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile is C1=CCCC=C1.C=CC#N.N#CC1CC2C=CC1CC2.O=C1C=CC(O)C=C1.
What is the InChIKey of bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile?
The InChIKey is UFHPIWVKEVGQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C6H6O2.C6H8.C3H3N/c10-6-9-5-7-1-3-8(9)4-2-7;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-2-3-4/h1,3,7-9H,2,4-5H2;1-5,7H;1-4H,5-6H2;2H,1H2.
What are the key properties of bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile?
bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile has a molecular weight of 376.50 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]oct-5-ene-2-carbonitrile;cyclohexa-1,3-diene;4-hydroxycyclohexa-2,5-dien-1-one;prop-2-enenitrile is sourced from PubChem (CID 161076170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).