sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide

C8H7ClN4Na+ — CID 133065677

IUPACsodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide
SMILESCc1c(Cl)cccc1/N=N/NC#N.[Na+]
InChIInChI=1S/C8H7ClN4.Na/c1-6-7(9)3-2-4-8(6)12-13-11-5-10;/h2-4H,1H3,(H,11,12);/q;+1
InChIKeyDBEOGEHXPJCXPB-UHFFFAOYSA-N
MW217.62 g/mol
LogP-0.28
Rot. Bonds2

About sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide

sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide (PubChem CID 133065677) has the molecular formula C8H7ClN4Na+ and a molecular weight of 217.62 g/mol. Its IUPAC name is sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide.

Molecular Properties

Compound Namesodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide
PubChem CID133065677
Molecular FormulaC8H7ClN4Na+
Molecular Weight217.62 g/mol
Exact Mass217.03
IUPAC Namesodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide
SMILESCc1c(Cl)cccc1/N=N/NC#N.[Na+]
InChIInChI=1S/C8H7ClN4.Na/c1-6-7(9)3-2-4-8(6)12-13-11-5-10;/h2-4H,1H3,(H,11,12);/q;+1
InChIKeyDBEOGEHXPJCXPB-UHFFFAOYSA-N
XLogP-0.28
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.62
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide?
The IUPAC name of sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide (CID 133065677) is sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide.
What is the SMILES notation for sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide?
The canonical SMILES for sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide is Cc1c(Cl)cccc1/N=N/NC#N.[Na+].
What is the InChIKey of sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide?
The InChIKey is DBEOGEHXPJCXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4.Na/c1-6-7(9)3-2-4-8(6)12-13-11-5-10;/h2-4H,1H3,(H,11,12);/q;+1.
What are the key properties of sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide?
sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide has a molecular weight of 217.62 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3-chloro-2-methylphenyl)diazenyl]cyanamide is sourced from PubChem (CID 133065677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).