(3-bromophenyl)methyl-(7H-purin-6-yl)diazene

C12H9BrN6 — CID 91137047

IUPAC(3-bromophenyl)methyl-(7H-purin-6-yl)diazene
SMILESBrc1cccc(C/N=N/c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H9BrN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)/b19-18+
InChIKeyOHSHBVQWPIWRNA-VHEBQXMUSA-N
MW317.15 g/mol
LogP3.40
Rot. Bonds3

About (3-bromophenyl)methyl-(7H-purin-6-yl)diazene

(3-bromophenyl)methyl-(7H-purin-6-yl)diazene (PubChem CID 91137047) has the molecular formula C12H9BrN6 and a molecular weight of 317.15 g/mol. Its IUPAC name is (3-bromophenyl)methyl-(7H-purin-6-yl)diazene.

Molecular Properties

Compound Name(3-bromophenyl)methyl-(7H-purin-6-yl)diazene
PubChem CID91137047
Molecular FormulaC12H9BrN6
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name(3-bromophenyl)methyl-(7H-purin-6-yl)diazene
SMILESBrc1cccc(C/N=N/c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H9BrN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)/b19-18+
InChIKeyOHSHBVQWPIWRNA-VHEBQXMUSA-N
XLogP3.40
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl-(7H-purin-6-yl)diazene
CID 91897077
N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine
CID 47066472
1-(7H-purin-6-yldiazenyl)naphthalen-2-ol
CID 146350466
8-[(3-bromophenyl)methyl]-7H-purin-6-amine
CID 114608290
3-bromo-5-(7H-purin-6-ylsulfanylmethyl)aniline
CID 103351188
N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 94145814
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
N-[(3-aminophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 60877421
(3-bromophenyl)methylimino-methyliminoazanium
CID 58468229
N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine
CID 1115257
3-(7H-purin-6-yl)aniline
CID 71426821
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl-(7H-purin-6-yl)diazene?
The IUPAC name of (3-bromophenyl)methyl-(7H-purin-6-yl)diazene (CID 91137047) is (3-bromophenyl)methyl-(7H-purin-6-yl)diazene.
What is the SMILES notation for (3-bromophenyl)methyl-(7H-purin-6-yl)diazene?
The canonical SMILES for (3-bromophenyl)methyl-(7H-purin-6-yl)diazene is Brc1cccc(C/N=N/c2ncnc3nc[nH]c23)c1.
What is the InChIKey of (3-bromophenyl)methyl-(7H-purin-6-yl)diazene?
The InChIKey is OHSHBVQWPIWRNA-VHEBQXMUSA-N. The full InChI is InChI=1S/C12H9BrN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)/b19-18+.
What are the key properties of (3-bromophenyl)methyl-(7H-purin-6-yl)diazene?
(3-bromophenyl)methyl-(7H-purin-6-yl)diazene has a molecular weight of 317.15 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl-(7H-purin-6-yl)diazene is sourced from PubChem (CID 91137047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).