2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde

C9H9ClN2O2 — CID 83885894

IUPAC2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde
SMILESO=CCc1c(Cl)nc2n(c1=O)CCC2
InChIInChI=1S/C9H9ClN2O2/c10-8-6(3-5-13)9(14)12-4-1-2-7(12)11-8/h5H,1-4H2
InChIKeyXWEZZVSAIQCKHC-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.58
Rot. Bonds2

About 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde

2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde (PubChem CID 83885894) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde
PubChem CID83885894
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde
SMILESO=CCc1c(Cl)nc2n(c1=O)CCC2
InChIInChI=1S/C9H9ClN2O2/c10-8-6(3-5-13)9(14)12-4-1-2-7(12)11-8/h5H,1-4H2
InChIKeyXWEZZVSAIQCKHC-UHFFFAOYSA-N
XLogP0.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.58
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

2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carbaldehyde
CID 83880388
3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 83886170
2-(2-Chloro-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)acetaldehyde
CID 83892712
2-chloro-3-(2-oxopropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 83892714

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde?
The IUPAC name of 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde (CID 83885894) is 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde.
What is the SMILES notation for 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde?
The canonical SMILES for 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde is O=CCc1c(Cl)nc2n(c1=O)CCC2.
What is the InChIKey of 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde?
The InChIKey is XWEZZVSAIQCKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-8-6(3-5-13)9(14)12-4-1-2-7(12)11-8/h5H,1-4H2.
What are the key properties of 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde?
2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde has a molecular weight of 212.64 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde is sourced from PubChem (CID 83885894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).