[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone

C10H10N2O2 — CID 44825463

IUPAC[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H10N2O2/c13-10(9-2-1-5-11-9)12-7-3-4-8(6-7)14-12/h1-5,7-8,11H,6H2/t7-,8+/m0/s1
InChIKeyVYTJAKFXOYLVHH-JGVFFNPUSA-N
MW190.20 g/mol
LogP1.10
Rot. Bonds1

About [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone

[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 44825463) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID44825463
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H10N2O2/c13-10(9-2-1-5-11-9)12-7-3-4-8(6-7)14-12/h1-5,7-8,11H,6H2/t7-,8+/m0/s1
InChIKeyVYTJAKFXOYLVHH-JGVFFNPUSA-N
XLogP1.10
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone (CID 44825463) is [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1O[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is VYTJAKFXOYLVHH-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H10N2O2/c13-10(9-2-1-5-11-9)12-7-3-4-8(6-7)14-12/h1-5,7-8,11H,6H2/t7-,8+/m0/s1.
What are the key properties of [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone?
[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 190.20 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 44825463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).