3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile

C15H14N2O — CID 90627106

IUPAC3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2C3C=CCC2CC3)c1
InChIInChI=1S/C15H14N2O/c16-10-11-3-1-4-12(9-11)15(18)17-13-5-2-6-14(17)8-7-13/h1-5,9,13-14H,6-8H2
InChIKeyKNYVXDQXQBGQQL-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.49
Rot. Bonds1

About 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile

3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile (PubChem CID 90627106) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile
PubChem CID90627106
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2C3C=CCC2CC3)c1
InChIInChI=1S/C15H14N2O/c16-10-11-3-1-4-12(9-11)15(18)17-13-5-2-6-14(17)8-7-13/h1-5,9,13-14H,6-8H2
InChIKeyKNYVXDQXQBGQQL-UHFFFAOYSA-N
XLogP2.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63762536
3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63763140
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 131639100
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
8-azabicyclo[3.2.1]oct-2-en-8-yl-(2-chlorophenyl)methanone
CID 90627212
8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone
CID 90627142
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888

Frequently Asked Questions

What is the IUPAC name of 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile?
The IUPAC name of 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile (CID 90627106) is 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile.
What is the SMILES notation for 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile?
The canonical SMILES for 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2C3C=CCC2CC3)c1.
What is the InChIKey of 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile?
The InChIKey is KNYVXDQXQBGQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c16-10-11-3-1-4-12(9-11)15(18)17-13-5-2-6-14(17)8-7-13/h1-5,9,13-14H,6-8H2.
What are the key properties of 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile?
3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile is sourced from PubChem (CID 90627106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).