2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile

C14H12N2O — CID 58404373

IUPAC2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile
SMILESCc1cc(N2C(=O)[C@H]3C=C[C@@H]2C3)ccc1C#N
InChIInChI=1S/C14H12N2O/c1-9-6-12(5-3-11(9)8-15)16-13-4-2-10(7-13)14(16)17/h2-6,10,13H,7H2,1H3/t10-,13+/m0/s1
InChIKeyAZQZXIVEBMAYBK-GXFFZTMASA-N
MW224.26 g/mol
LogP2.16
Rot. Bonds1

About 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile

2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile (PubChem CID 58404373) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile
PubChem CID58404373
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile
SMILESCc1cc(N2C(=O)[C@H]3C=C[C@@H]2C3)ccc1C#N
InChIInChI=1S/C14H12N2O/c1-9-6-12(5-3-11(9)8-15)16-13-4-2-10(7-13)14(16)17/h2-6,10,13H,7H2,1H3/t10-,13+/m0/s1
InChIKeyAZQZXIVEBMAYBK-GXFFZTMASA-N
XLogP2.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile?
The IUPAC name of 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile (CID 58404373) is 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile?
The canonical SMILES for 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile is Cc1cc(N2C(=O)[C@H]3C=C[C@@H]2C3)ccc1C#N.
What is the InChIKey of 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile?
The InChIKey is AZQZXIVEBMAYBK-GXFFZTMASA-N. The full InChI is InChI=1S/C14H12N2O/c1-9-6-12(5-3-11(9)8-15)16-13-4-2-10(7-13)14(16)17/h2-6,10,13H,7H2,1H3/t10-,13+/m0/s1.
What are the key properties of 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile?
2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile is sourced from PubChem (CID 58404373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).