4-bromo-N-(7H-purin-6-yl)benzamide

C12H8BrN5O — CID 118727395

IUPAC4-bromo-N-(7H-purin-6-yl)benzamide
SMILESO=C(Nc1ncnc2nc[nH]c12)c1ccc(Br)cc1
InChIInChI=1S/C12H8BrN5O/c13-8-3-1-7(2-4-8)12(19)18-11-9-10(15-5-14-9)16-6-17-11/h1-6H,(H2,14,15,16,17,18,19)
InChIKeyZLZSZZLHOICWFL-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.37
Rot. Bonds2

About 4-bromo-N-(7H-purin-6-yl)benzamide

4-bromo-N-(7H-purin-6-yl)benzamide (PubChem CID 118727395) has the molecular formula C12H8BrN5O and a molecular weight of 318.13 g/mol. Its IUPAC name is 4-bromo-N-(7H-purin-6-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(7H-purin-6-yl)benzamide
PubChem CID118727395
Molecular FormulaC12H8BrN5O
Molecular Weight318.13 g/mol
Exact Mass316.99
IUPAC Name4-bromo-N-(7H-purin-6-yl)benzamide
SMILESO=C(Nc1ncnc2nc[nH]c12)c1ccc(Br)cc1
InChIInChI=1S/C12H8BrN5O/c13-8-3-1-7(2-4-8)12(19)18-11-9-10(15-5-14-9)16-6-17-11/h1-6H,(H2,14,15,16,17,18,19)
InChIKeyZLZSZZLHOICWFL-UHFFFAOYSA-N
XLogP2.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(7H-purin-6-yl)benzamide?
The IUPAC name of 4-bromo-N-(7H-purin-6-yl)benzamide (CID 118727395) is 4-bromo-N-(7H-purin-6-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(7H-purin-6-yl)benzamide?
The canonical SMILES for 4-bromo-N-(7H-purin-6-yl)benzamide is O=C(Nc1ncnc2nc[nH]c12)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(7H-purin-6-yl)benzamide?
The InChIKey is ZLZSZZLHOICWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5O/c13-8-3-1-7(2-4-8)12(19)18-11-9-10(15-5-14-9)16-6-17-11/h1-6H,(H2,14,15,16,17,18,19).
What are the key properties of 4-bromo-N-(7H-purin-6-yl)benzamide?
4-bromo-N-(7H-purin-6-yl)benzamide has a molecular weight of 318.13 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(7H-purin-6-yl)benzamide is sourced from PubChem (CID 118727395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).