2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

C13H13NO2 — CID 102474362

IUPAC2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCOc1ccccc1N1C(=O)C2C=CC1C2
InChIInChI=1S/C13H13NO2/c1-16-12-5-3-2-4-11(12)14-10-7-6-9(8-10)13(14)15/h2-7,9-10H,8H2,1H3
InChIKeyPQDDNXVBWBRFES-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.99
Rot. Bonds2

About 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 102474362) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID102474362
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCOc1ccccc1N1C(=O)C2C=CC1C2
InChIInChI=1S/C13H13NO2/c1-16-12-5-3-2-4-11(12)14-10-7-6-9(8-10)13(14)15/h2-7,9-10H,8H2,1H3
InChIKeyPQDDNXVBWBRFES-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.99
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

4-(aminomethyl)-3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 105491011
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
5-(hydroxymethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 90463062
3-cyclopropyl-6-ethyl-1-(2-methoxyphenyl)piperazine-2,5-dione
CID 64956371
(3S,5R)-1-(2-methoxyphenyl)-3,5-dimethylpiperidine
CID 159772789
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
4-(2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2829122
3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84786579
4-(2-methoxyphenyl)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 43883144
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198039
(1S,2R,3S,7S,8S,9R,10S,14R)-5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124722645
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 102474362) is 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is COc1ccccc1N1C(=O)C2C=CC1C2.
What is the InChIKey of 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is PQDDNXVBWBRFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-16-12-5-3-2-4-11(12)14-10-7-6-9(8-10)13(14)15/h2-7,9-10H,8H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 215.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 102474362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).