[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate

C25H18N4O5 — CID 3534946

IUPAC[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate
SMILESO=C(Cc1cccc2ccccc12)/N=N/c1ccc(NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H18N4O5/c30-24(16-19-6-3-5-17-4-1-2-7-23(17)19)27-26-20-10-12-21(13-11-20)28-34-25(31)18-8-14-22(15-9-18)29(32)33/h1-15,28H,16H2/b27-26+
InChIKeyXEUWTDAWUFSATM-CYYJNZCTSA-N
MW454.44 g/mol
LogP5.78
Rot. Bonds7

About [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate

[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate (PubChem CID 3534946) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate
PubChem CID3534946
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC Name[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate
SMILESO=C(Cc1cccc2ccccc12)/N=N/c1ccc(NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H18N4O5/c30-24(16-19-6-3-5-17-4-1-2-7-23(17)19)27-26-20-10-12-21(13-11-20)28-34-25(31)18-8-14-22(15-9-18)29(32)33/h1-15,28H,16H2/b27-26+
InChIKeyXEUWTDAWUFSATM-CYYJNZCTSA-N
XLogP5.78
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate
CID 4659594
[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
CID 10522777
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
CID 4659116
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate
CID 5121044
(4-nitroanilino) carbonochloridate
CID 123545253
[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
CID 5230644
ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
CID 10452192
1-hydroxy-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 3352872

Frequently Asked Questions

What is the IUPAC name of [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate?
The IUPAC name of [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate (CID 3534946) is [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate.
What is the SMILES notation for [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate?
The canonical SMILES for [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate is O=C(Cc1cccc2ccccc12)/N=N/c1ccc(NOC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate?
The InChIKey is XEUWTDAWUFSATM-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H18N4O5/c30-24(16-19-6-3-5-17-4-1-2-7-23(17)19)27-26-20-10-12-21(13-11-20)28-34-25(31)18-8-14-22(15-9-18)29(32)33/h1-15,28H,16H2/b27-26+.
What are the key properties of [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate?
[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate has a molecular weight of 454.44 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate is sourced from PubChem (CID 3534946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).