(3-chlorophenyl)-(2-nitropropan-2-yl)diazene

C9H10ClN3O2 — CID 50886805

IUPAC(3-chlorophenyl)-(2-nitropropan-2-yl)diazene
SMILESCC(C)(/N=N/c1cccc(Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O2/c1-9(2,13(14)15)12-11-8-5-3-4-7(10)6-8/h3-6H,1-2H3/b12-11+
InChIKeyVZKISTITQBCHKW-VAWYXSNFSA-N
MW227.65 g/mol
LogP3.44
Rot. Bonds3

About (3-chlorophenyl)-(2-nitropropan-2-yl)diazene

(3-chlorophenyl)-(2-nitropropan-2-yl)diazene (PubChem CID 50886805) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is (3-chlorophenyl)-(2-nitropropan-2-yl)diazene.

Molecular Properties

Compound Name(3-chlorophenyl)-(2-nitropropan-2-yl)diazene
PubChem CID50886805
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name(3-chlorophenyl)-(2-nitropropan-2-yl)diazene
SMILESCC(C)(/N=N/c1cccc(Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O2/c1-9(2,13(14)15)12-11-8-5-3-4-7(10)6-8/h3-6H,1-2H3/b12-11+
InChIKeyVZKISTITQBCHKW-VAWYXSNFSA-N
XLogP3.44
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (3-chlorophenyl)-(2-nitropropan-2-yl)diazene?
The IUPAC name of (3-chlorophenyl)-(2-nitropropan-2-yl)diazene (CID 50886805) is (3-chlorophenyl)-(2-nitropropan-2-yl)diazene.
What is the SMILES notation for (3-chlorophenyl)-(2-nitropropan-2-yl)diazene?
The canonical SMILES for (3-chlorophenyl)-(2-nitropropan-2-yl)diazene is CC(C)(/N=N/c1cccc(Cl)c1)[N+](=O)[O-].
What is the InChIKey of (3-chlorophenyl)-(2-nitropropan-2-yl)diazene?
The InChIKey is VZKISTITQBCHKW-VAWYXSNFSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-9(2,13(14)15)12-11-8-5-3-4-7(10)6-8/h3-6H,1-2H3/b12-11+.
What are the key properties of (3-chlorophenyl)-(2-nitropropan-2-yl)diazene?
(3-chlorophenyl)-(2-nitropropan-2-yl)diazene has a molecular weight of 227.65 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(2-nitropropan-2-yl)diazene is sourced from PubChem (CID 50886805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).