3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde

C12H10ClN3O — CID 138748123

IUPAC3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
SMILESO=CC1=CC(n2ccc3c(Cl)ncnc32)CC1
InChIInChI=1S/C12H10ClN3O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h3-7,9H,1-2H2
InChIKeyNTGOMKZQJPSXRP-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.54
Rot. Bonds2

About 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde

3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde (PubChem CID 138748123) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
PubChem CID138748123
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde
SMILESO=CC1=CC(n2ccc3c(Cl)ncnc32)CC1
InChIInChI=1S/C12H10ClN3O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h3-7,9H,1-2H2
InChIKeyNTGOMKZQJPSXRP-UHFFFAOYSA-N
XLogP2.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.54
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 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde?
The IUPAC name of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde (CID 138748123) is 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde.
What is the SMILES notation for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde?
The canonical SMILES for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde is O=CC1=CC(n2ccc3c(Cl)ncnc32)CC1.
What is the InChIKey of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde?
The InChIKey is NTGOMKZQJPSXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h3-7,9H,1-2H2.
What are the key properties of 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde?
3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde has a molecular weight of 247.69 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentene-1-carbaldehyde is sourced from PubChem (CID 138748123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).