2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C9H8ClN3O — CID 155776068

IUPAC2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(Cl)nc2[nH]ccc2c1=O
InChIInChI=1S/C9H8ClN3O/c1-2-5-13-8(14)6-3-4-11-7(6)12-9(13)10/h2-4,11H,1,5H2
InChIKeyIKNFARJFGSXGAR-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.56
Rot. Bonds2

About 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155776068) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID155776068
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(Cl)nc2[nH]ccc2c1=O
InChIInChI=1S/C9H8ClN3O/c1-2-5-13-8(14)6-3-4-11-7(6)12-9(13)10/h2-4,11H,1,5H2
InChIKeyIKNFARJFGSXGAR-UHFFFAOYSA-N
XLogP1.56
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-chloro-1-prop-2-enylbenzimidazole
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2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]acetaldehyde
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CID 2487939
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CID 2487705
2-ethyl-3-prop-2-enylquinazolin-4-one
CID 154543894
2-chloro-3-ethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641367
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
2-(2-chloro-7-hydroxy-4-oxoquinazolin-3-yl)acetaldehyde
CID 117264206
3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 155776068) is 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is C=CCn1c(Cl)nc2[nH]ccc2c1=O.
What is the InChIKey of 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IKNFARJFGSXGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c1-2-5-13-8(14)6-3-4-11-7(6)12-9(13)10/h2-4,11H,1,5H2.
What are the key properties of 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 209.64 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155776068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).