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

C8H7ClN2O2 — CID 83880388

IUPAC2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(Cl)nc2n(c1=O)CCC2
InChIInChI=1S/C8H7ClN2O2/c9-7-5(4-12)8(13)11-3-1-2-6(11)10-7/h4H,1-3H2
InChIKeyIJXKDMHPUIGFJL-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.66
Rot. Bonds1

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

2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 83880388) has the molecular formula C8H7ClN2O2 and a molecular weight of 198.61 g/mol. Its IUPAC name is 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID83880388
Molecular FormulaC8H7ClN2O2
Molecular Weight198.61 g/mol
Exact Mass198.02
IUPAC Name2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(Cl)nc2n(c1=O)CCC2
InChIInChI=1S/C8H7ClN2O2/c9-7-5(4-12)8(13)11-3-1-2-6(11)10-7/h4H,1-3H2
InChIKeyIJXKDMHPUIGFJL-UHFFFAOYSA-N
XLogP0.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde (CID 83880388) is 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde is O=Cc1c(Cl)nc2n(c1=O)CCC2.
What is the InChIKey of 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is IJXKDMHPUIGFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2/c9-7-5(4-12)8(13)11-3-1-2-6(11)10-7/h4H,1-3H2.
What are the key properties of 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde?
2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 198.61 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 83880388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).