1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione

C8H7BrN4O2 — CID 173080976

IUPAC1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc[nH]c2c(=O)n1CC=CBr
InChIInChI=1S/C8H7BrN4O2/c9-2-1-3-13-7(14)5-6(11-4-10-5)12-8(13)15/h1-2,4H,3H2,(H,10,11)(H,12,15)
InChIKeyUMIRREAHTKIMIY-UHFFFAOYSA-N
MW271.07 g/mol
LogP0.32
Rot. Bonds2

About 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione

1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione (PubChem CID 173080976) has the molecular formula C8H7BrN4O2 and a molecular weight of 271.07 g/mol. Its IUPAC name is 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione
PubChem CID173080976
Molecular FormulaC8H7BrN4O2
Molecular Weight271.07 g/mol
Exact Mass269.98
IUPAC Name1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc[nH]c2c(=O)n1CC=CBr
InChIInChI=1S/C8H7BrN4O2/c9-2-1-3-13-7(14)5-6(11-4-10-5)12-8(13)15/h1-2,4H,3H2,(H,10,11)(H,12,15)
InChIKeyUMIRREAHTKIMIY-UHFFFAOYSA-N
XLogP0.32
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione (CID 173080976) is 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c2nc[nH]c2c(=O)n1CC=CBr.
What is the InChIKey of 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is UMIRREAHTKIMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O2/c9-2-1-3-13-7(14)5-6(11-4-10-5)12-8(13)15/h1-2,4H,3H2,(H,10,11)(H,12,15).
What are the key properties of 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione?
1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 271.07 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 173080976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).