2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde

C8H6ClN3O2 — CID 163197527

IUPAC2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde
SMILESO=CCOc1nc(Cl)c2cc[nH]c2n1
InChIInChI=1S/C8H6ClN3O2/c9-6-5-1-2-10-7(5)12-8(11-6)14-4-3-13/h1-3H,4H2,(H,10,11,12)
InChIKeyUURYAHVZUGBMNG-UHFFFAOYSA-N
MW211.61 g/mol
LogP1.19
Rot. Bonds3

About 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde

2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde (PubChem CID 163197527) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde.

Molecular Properties

Compound Name2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde
PubChem CID163197527
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Name2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde
SMILESO=CCOc1nc(Cl)c2cc[nH]c2n1
InChIInChI=1S/C8H6ClN3O2/c9-6-5-1-2-10-7(5)12-8(11-6)14-4-3-13/h1-3H,4H2,(H,10,11,12)
InChIKeyUURYAHVZUGBMNG-UHFFFAOYSA-N
XLogP1.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 5324414
2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 155776068
methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206339
4-chloro-2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 86702183
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
4-(azidomethyl)-1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-2-one
CID 168658560
1-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168719556
4-chloro-N-(3-methoxy-1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 141412017
2-(5-tert-butyl-4,6-dimethylpyrimidin-2-yl)oxyacetaldehyde
CID 89068649
2-[[4-methyl-2-(methylamino)-3-pyridinyl]oxy]acetaldehyde
CID 178110907
N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine
CID 86636617
2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137100

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde?
The IUPAC name of 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde (CID 163197527) is 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde.
What is the SMILES notation for 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde?
The canonical SMILES for 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde is O=CCOc1nc(Cl)c2cc[nH]c2n1.
What is the InChIKey of 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde?
The InChIKey is UURYAHVZUGBMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c9-6-5-1-2-10-7(5)12-8(11-6)14-4-3-13/h1-3H,4H2,(H,10,11,12).
What are the key properties of 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde?
2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde has a molecular weight of 211.61 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde is sourced from PubChem (CID 163197527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).