2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone

C13H13NO — CID 15154157

IUPAC2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone
SMILESO=C(c1ccccc1)N1CC2C=CC1C2
InChIInChI=1S/C13H13NO/c15-13(11-4-2-1-3-5-11)14-9-10-6-7-12(14)8-10/h1-7,10,12H,8-9H2
InChIKeyQILAOJWDTFAWBP-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.09
Rot. Bonds1

About 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone

2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone (PubChem CID 15154157) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone
PubChem CID15154157
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone
SMILESO=C(c1ccccc1)N1CC2C=CC1C2
InChIInChI=1S/C13H13NO/c15-13(11-4-2-1-3-5-11)14-9-10-6-7-12(14)8-10/h1-7,10,12H,8-9H2
InChIKeyQILAOJWDTFAWBP-UHFFFAOYSA-N
XLogP2.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone
CID 10314708
[(2S,4S,5R)-4-hydroxy-2,5-dimethylpiperidin-1-yl]-phenylmethanone
CID 7329928
[(1R,4R,6S,7R)-6,7-dibromo-2-azabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
CID 11864269
(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 122163617
(2R,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 124508175
4-(benzenesulfonyl)-1-benzoylpiperazine-2-carboxylic acid
CID 44783605
[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
CID 67585792
(2S)-1-benzoyl-3-methyl-2-phenyl-1,3-diazinan-4-one
CID 101008763
[(2S)-2-(aminomethyl)-2,5-dihydropyrrol-1-yl]-phenylmethanone
CID 68890298
3-benzoyl-3-azabicyclo[4.1.0]heptan-4-one
CID 23466259
(1S,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene
CID 7018984
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone?
The IUPAC name of 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone (CID 15154157) is 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone is O=C(c1ccccc1)N1CC2C=CC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone?
The InChIKey is QILAOJWDTFAWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c15-13(11-4-2-1-3-5-11)14-9-10-6-7-12(14)8-10/h1-7,10,12H,8-9H2.
What are the key properties of 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone?
2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone has a molecular weight of 199.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone is sourced from PubChem (CID 15154157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).