3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium

C12H9N3O — CID 155434112

IUPAC3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium
SMILES[O-][n+]1cnc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C12H9N3O/c16-14-8-10-6-7-15(12(10)13-9-14)11-4-2-1-3-5-11/h1-9H
InChIKeyMNMXPSUHEPISBX-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.66
Rot. Bonds1

About 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium

3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium (PubChem CID 155434112) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium.

Molecular Properties

Compound Name3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium
PubChem CID155434112
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium
SMILES[O-][n+]1cnc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C12H9N3O/c16-14-8-10-6-7-15(12(10)13-9-14)11-4-2-1-3-5-11/h1-9H
InChIKeyMNMXPSUHEPISBX-UHFFFAOYSA-N
XLogP1.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium?
The IUPAC name of 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium (CID 155434112) is 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium.
What is the SMILES notation for 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium?
The canonical SMILES for 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium is [O-][n+]1cnc2c(ccn2-c2ccccc2)c1.
What is the InChIKey of 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium?
The InChIKey is MNMXPSUHEPISBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c16-14-8-10-6-7-15(12(10)13-9-14)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium?
3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium has a molecular weight of 211.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-7-phenylpyrrolo[2,3-d]pyrimidin-3-ium is sourced from PubChem (CID 155434112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).