7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one

C9H11ClN4O — CID 173226756

IUPAC7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one
SMILESCN1CN(CC=CCl)c2c1nc[nH]c2=O
InChIInChI=1S/C9H11ClN4O/c1-13-6-14(4-2-3-10)7-8(13)11-5-12-9(7)15/h2-3,5H,4,6H2,1H3,(H,11,12,15)
InChIKeyUQQMGAHNLLTLQY-UHFFFAOYSA-N
MW226.67 g/mol
LogP0.74
Rot. Bonds2

About 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one

7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one (PubChem CID 173226756) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one
PubChem CID173226756
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one
SMILESCN1CN(CC=CCl)c2c1nc[nH]c2=O
InChIInChI=1S/C9H11ClN4O/c1-13-6-14(4-2-3-10)7-8(13)11-5-12-9(7)15/h2-3,5H,4,6H2,1H3,(H,11,12,15)
InChIKeyUQQMGAHNLLTLQY-UHFFFAOYSA-N
XLogP0.74
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one?
The IUPAC name of 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one (CID 173226756) is 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one.
What is the SMILES notation for 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one?
The canonical SMILES for 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one is CN1CN(CC=CCl)c2c1nc[nH]c2=O.
What is the InChIKey of 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one?
The InChIKey is UQQMGAHNLLTLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c1-13-6-14(4-2-3-10)7-8(13)11-5-12-9(7)15/h2-3,5H,4,6H2,1H3,(H,11,12,15).
What are the key properties of 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one?
7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one has a molecular weight of 226.67 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloroprop-2-enyl)-9-methyl-1,8-dihydropurin-6-one is sourced from PubChem (CID 173226756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).