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

C8H7BrN2O2 — CID 178138588

IUPAC3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
SMILESO=CC1CCc2ncc(Br)c(=O)n21
InChIInChI=1S/C8H7BrN2O2/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13/h3-5H,1-2H2
InChIKeyOTVQMAUHUBWAFE-UHFFFAOYSA-N
MW243.06 g/mol
LogP0.69
Rot. Bonds1

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

3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde (PubChem CID 178138588) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
PubChem CID178138588
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
SMILESO=CC1CCc2ncc(Br)c(=O)n21
InChIInChI=1S/C8H7BrN2O2/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13/h3-5H,1-2H2
InChIKeyOTVQMAUHUBWAFE-UHFFFAOYSA-N
XLogP0.69
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane
CID 178138587
3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
CID 178137630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde (CID 178138588) is 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde is 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?
The InChIKey is OTVQMAUHUBWAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13/h3-5H,1-2H2.
What are the key properties of 3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde has a molecular weight of 243.06 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 178138588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).