methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate

C21H19N7O5 — CID 129215642

IUPACmethyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
SMILESCCN(CC(=O)OC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
InChIInChI=1S/C21H19N7O5/c1-4-27(12-20(30)33-3)16-5-6-18(19(9-16)24-13(2)29)25-26-21-14(10-22)7-17(28(31)32)8-15(21)11-23/h5-9H,4,12H2,1-3H3,(H,24,29)/b26-25+
InChIKeyGJAZNQQFDYZEOZ-OCEACIFDSA-N
MW449.43 g/mol
LogP3.71
Rot. Bonds8

About methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate

methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate (PubChem CID 129215642) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
PubChem CID129215642
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
SMILESCCN(CC(=O)OC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
InChIInChI=1S/C21H19N7O5/c1-4-27(12-20(30)33-3)16-5-6-18(19(9-16)24-13(2)29)25-26-21-14(10-22)7-17(28(31)32)8-15(21)11-23/h5-9H,4,12H2,1-3H3,(H,24,29)/b26-25+
InChIKeyGJAZNQQFDYZEOZ-OCEACIFDSA-N
XLogP3.71
TPSA174.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate?
The IUPAC name of methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate (CID 129215642) is methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate.
What is the SMILES notation for methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate?
The canonical SMILES for methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate is CCN(CC(=O)OC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1.
What is the InChIKey of methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate?
The InChIKey is GJAZNQQFDYZEOZ-OCEACIFDSA-N. The full InChI is InChI=1S/C21H19N7O5/c1-4-27(12-20(30)33-3)16-5-6-18(19(9-16)24-13(2)29)25-26-21-14(10-22)7-17(28(31)32)8-15(21)11-23/h5-9H,4,12H2,1-3H3,(H,24,29)/b26-25+.
What are the key properties of methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate?
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate has a molecular weight of 449.43 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate is sourced from PubChem (CID 129215642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).