3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane

C10H13BrN2O3 — CID 178138587

IUPAC3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane
SMILESCOC.O=CC1CCc2ncc(Br)c(=O)n21
InChIInChI=1S/C8H7BrN2O2.C2H6O/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13;1-3-2/h3-5H,1-2H2;1-2H3
InChIKeyZELYTVFEOIMDHE-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.95
Rot. Bonds1

About 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane

3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane (PubChem CID 178138587) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane.

Molecular Properties

Compound Name3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane
PubChem CID178138587
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane
SMILESCOC.O=CC1CCc2ncc(Br)c(=O)n21
InChIInChI=1S/C8H7BrN2O2.C2H6O/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13;1-3-2/h3-5H,1-2H2;1-2H3
InChIKeyZELYTVFEOIMDHE-UHFFFAOYSA-N
XLogP0.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
CID 117971398
ethyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 131318910
3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane
CID 178137629
methyl (6S)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137807
methyl (6R)-3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138014
methyl 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178138555
3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
CID 178138588

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane?
The IUPAC name of 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane (CID 178138587) is 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane.
What is the SMILES notation for 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane?
The canonical SMILES for 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane is COC.O=CC1CCc2ncc(Br)c(=O)n21.
What is the InChIKey of 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane?
The InChIKey is ZELYTVFEOIMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2.C2H6O/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13;1-3-2/h3-5H,1-2H2;1-2H3.
What are the key properties of 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane?
3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane has a molecular weight of 289.13 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane is sourced from PubChem (CID 178138587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).