9-[(E)-but-2-enyl]-6-chloropurine

C9H9ClN4 — CID 71615862

IUPAC9-[(E)-but-2-enyl]-6-chloropurine
SMILESC/C=C/Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C9H9ClN4/c1-2-3-4-14-6-13-7-8(10)11-5-12-9(7)14/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyRNXOBARRSFMEEV-NSCUHMNNSA-N
MW208.65 g/mol
LogP2.06
Rot. Bonds2

About 9-[(E)-but-2-enyl]-6-chloropurine

9-[(E)-but-2-enyl]-6-chloropurine (PubChem CID 71615862) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 9-[(E)-but-2-enyl]-6-chloropurine.

Molecular Properties

Compound Name9-[(E)-but-2-enyl]-6-chloropurine
PubChem CID71615862
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name9-[(E)-but-2-enyl]-6-chloropurine
SMILESC/C=C/Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C9H9ClN4/c1-2-3-4-14-6-13-7-8(10)11-5-12-9(7)14/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyRNXOBARRSFMEEV-NSCUHMNNSA-N
XLogP2.06
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-but-2-enyl]-6-chloropurine?
The IUPAC name of 9-[(E)-but-2-enyl]-6-chloropurine (CID 71615862) is 9-[(E)-but-2-enyl]-6-chloropurine.
What is the SMILES notation for 9-[(E)-but-2-enyl]-6-chloropurine?
The canonical SMILES for 9-[(E)-but-2-enyl]-6-chloropurine is C/C=C/Cn1cnc2c(Cl)ncnc21.
What is the InChIKey of 9-[(E)-but-2-enyl]-6-chloropurine?
The InChIKey is RNXOBARRSFMEEV-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-2-3-4-14-6-13-7-8(10)11-5-12-9(7)14/h2-3,5-6H,4H2,1H3/b3-2+.
What are the key properties of 9-[(E)-but-2-enyl]-6-chloropurine?
9-[(E)-but-2-enyl]-6-chloropurine has a molecular weight of 208.65 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-but-2-enyl]-6-chloropurine is sourced from PubChem (CID 71615862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).