amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate

C9H7ClN4O2 — CID 91373733

IUPACamino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate
SMILESN#CC(/N=N/c1ccc(Cl)cc1)C(=O)ON
InChIInChI=1S/C9H7ClN4O2/c10-6-1-3-7(4-2-6)13-14-8(5-11)9(15)16-12/h1-4,8H,12H2/b14-13+
InChIKeyYAFAAZHSYRSKMD-BUHFOSPRSA-N
MW238.63 g/mol
LogP1.73
Rot. Bonds3

About amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate

amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate (PubChem CID 91373733) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate.

Molecular Properties

Compound Nameamino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate
PubChem CID91373733
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Nameamino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate
SMILESN#CC(/N=N/c1ccc(Cl)cc1)C(=O)ON
InChIInChI=1S/C9H7ClN4O2/c10-6-1-3-7(4-2-6)13-14-8(5-11)9(15)16-12/h1-4,8H,12H2/b14-13+
InChIKeyYAFAAZHSYRSKMD-BUHFOSPRSA-N
XLogP1.73
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate?
The IUPAC name of amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate (CID 91373733) is amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate.
What is the SMILES notation for amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate?
The canonical SMILES for amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate is N#CC(/N=N/c1ccc(Cl)cc1)C(=O)ON.
What is the InChIKey of amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate?
The InChIKey is YAFAAZHSYRSKMD-BUHFOSPRSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-6-1-3-7(4-2-6)13-14-8(5-11)9(15)16-12/h1-4,8H,12H2/b14-13+.
What are the key properties of amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate?
amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate has a molecular weight of 238.63 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[(4-chlorophenyl)diazenyl]-2-cyanoacetate is sourced from PubChem (CID 91373733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).