4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C7H4ClN3O — CID 56763828

IUPAC4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESO=Cc1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C7H4ClN3O/c8-6-5-4(2-12)1-9-7(5)11-3-10-6/h1-3H,(H,9,10,11)
InChIKeySEGITDCEHFAQNG-UHFFFAOYSA-N
MW181.58 g/mol
LogP1.42
Rot. Bonds1

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 56763828) has the molecular formula C7H4ClN3O and a molecular weight of 181.58 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID56763828
Molecular FormulaC7H4ClN3O
Molecular Weight181.58 g/mol
Exact Mass181.00
IUPAC Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESO=Cc1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C7H4ClN3O/c8-6-5-4(2-12)1-9-7(5)11-3-10-6/h1-3H,(H,9,10,11)
InChIKeySEGITDCEHFAQNG-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 56763828) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is O=Cc1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is SEGITDCEHFAQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O/c8-6-5-4(2-12)1-9-7(5)11-3-10-6/h1-3H,(H,9,10,11).
What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 181.58 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 56763828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).