sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide

C9H11Br2N4NaOZn — CID 159391705

IUPACsodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide
SMILESBr[Zn]Br.C.N#Cc1ccc(CO)cc1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C8H7NO.CH4.2BrH.N3.Na.Zn/c9-5-7-1-3-8(6-10)4-2-7;;;;1-3-2;;/h1-4,10H,6H2;1H4;2*1H;;;/q;;;;-1;+1;+2/p-2
InChIKeyDKWSGGLPPQMXQA-UHFFFAOYSA-L
MW439.40 g/mol
LogP1.25
Rot. Bonds1

About sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide

sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide (PubChem CID 159391705) has the molecular formula C9H11Br2N4NaOZn and a molecular weight of 439.40 g/mol. Its IUPAC name is sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide.

Molecular Properties

Compound Namesodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide
PubChem CID159391705
Molecular FormulaC9H11Br2N4NaOZn
Molecular Weight439.40 g/mol
Exact Mass435.85
IUPAC Namesodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide
SMILESBr[Zn]Br.C.N#Cc1ccc(CO)cc1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C8H7NO.CH4.2BrH.N3.Na.Zn/c9-5-7-1-3-8(6-10)4-2-7;;;;1-3-2;;/h1-4,10H,6H2;1H4;2*1H;;;/q;;;;-1;+1;+2/p-2
InChIKeyDKWSGGLPPQMXQA-UHFFFAOYSA-L
XLogP1.25
TPSA102.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide?
The IUPAC name of sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide (CID 159391705) is sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide.
What is the SMILES notation for sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide?
The canonical SMILES for sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide is Br[Zn]Br.C.N#Cc1ccc(CO)cc1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide?
The InChIKey is DKWSGGLPPQMXQA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H7NO.CH4.2BrH.N3.Na.Zn/c9-5-7-1-3-8(6-10)4-2-7;;;;1-3-2;;/h1-4,10H,6H2;1H4;2*1H;;;/q;;;;-1;+1;+2/p-2.
What are the key properties of sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide?
sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide has a molecular weight of 439.40 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide is sourced from PubChem (CID 159391705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).