8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione

C10H11N3O3 — CID 131631781

IUPAC8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
SMILESCn1cc(N2C3CCC2C(=O)OC3=O)cn1
InChIInChI=1S/C10H11N3O3/c1-12-5-6(4-11-12)13-7-2-3-8(13)10(15)16-9(7)14/h4-5,7-8H,2-3H2,1H3
InChIKeyMYNVJXRWLXZDHN-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.16
Rot. Bonds1

About 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione

8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 131631781) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID131631781
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
SMILESCn1cc(N2C3CCC2C(=O)OC3=O)cn1
InChIInChI=1S/C10H11N3O3/c1-12-5-6(4-11-12)13-7-2-3-8(13)10(15)16-9(7)14/h4-5,7-8H,2-3H2,1H3
InChIKeyMYNVJXRWLXZDHN-UHFFFAOYSA-N
XLogP-0.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione (CID 131631781) is 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione is Cn1cc(N2C3CCC2C(=O)OC3=O)cn1.
What is the InChIKey of 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MYNVJXRWLXZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-12-5-6(4-11-12)13-7-2-3-8(13)10(15)16-9(7)14/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione?
8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 221.22 g/mol, XLogP of -0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrazol-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 131631781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).