4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile

C15H12N4O — CID 6923737

IUPAC4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)CC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H12N4O/c16-6-12(7-17)15(8-18,9-19)5-14(20)13-4-10-1-2-11(13)3-10/h1-2,10-13H,3-5H2/t10-,11-,13+/m1/s1
InChIKeyRJDFKPNYGPPVGO-WZRBSPASSA-N
MW264.29 g/mol
LogP1.85
Rot. Bonds4

About 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile

4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile (PubChem CID 6923737) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile
PubChem CID6923737
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)CC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H12N4O/c16-6-12(7-17)15(8-18,9-19)5-14(20)13-4-10-1-2-11(13)3-10/h1-2,10-13H,3-5H2/t10-,11-,13+/m1/s1
InChIKeyRJDFKPNYGPPVGO-WZRBSPASSA-N
XLogP1.85
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
N-[cyano-(4-fluorophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 136523218
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343
methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
CID 12518153
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 10655978
2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122546116
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[ethyl(propyl)amino]propan-1-one
CID 142186990

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile (CID 6923737) is 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile is N#CC(C#N)C(C#N)(C#N)CC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile?
The InChIKey is RJDFKPNYGPPVGO-WZRBSPASSA-N. The full InChI is InChI=1S/C15H12N4O/c16-6-12(7-17)15(8-18,9-19)5-14(20)13-4-10-1-2-11(13)3-10/h1-2,10-13H,3-5H2/t10-,11-,13+/m1/s1.
What are the key properties of 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile?
4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile has a molecular weight of 264.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 6923737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).