ethyl 2-[(3-nitroanilino)diazenyl]benzoate

C15H14N4O4 — CID 2828929

IUPACethyl 2-[(3-nitroanilino)diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O4/c1-2-23-15(20)13-8-3-4-9-14(13)17-18-16-11-6-5-7-12(10-11)19(21)22/h3-10H,2H2,1H3,(H,16,17)
InChIKeyIMGXGCVDXOFRBD-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.88
Rot. Bonds6

About ethyl 2-[(3-nitroanilino)diazenyl]benzoate

ethyl 2-[(3-nitroanilino)diazenyl]benzoate (PubChem CID 2828929) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 2-[(3-nitroanilino)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-nitroanilino)diazenyl]benzoate
PubChem CID2828929
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Nameethyl 2-[(3-nitroanilino)diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O4/c1-2-23-15(20)13-8-3-4-9-14(13)17-18-16-11-6-5-7-12(10-11)19(21)22/h3-10H,2H2,1H3,(H,16,17)
InChIKeyIMGXGCVDXOFRBD-UHFFFAOYSA-N
XLogP3.88
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.88
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2985503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-nitroanilino)diazenyl]benzoate?
The IUPAC name of ethyl 2-[(3-nitroanilino)diazenyl]benzoate (CID 2828929) is ethyl 2-[(3-nitroanilino)diazenyl]benzoate.
What is the SMILES notation for ethyl 2-[(3-nitroanilino)diazenyl]benzoate?
The canonical SMILES for ethyl 2-[(3-nitroanilino)diazenyl]benzoate is CCOC(=O)c1ccccc1/N=N/Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(3-nitroanilino)diazenyl]benzoate?
The InChIKey is IMGXGCVDXOFRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-2-23-15(20)13-8-3-4-9-14(13)17-18-16-11-6-5-7-12(10-11)19(21)22/h3-10H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[(3-nitroanilino)diazenyl]benzoate?
ethyl 2-[(3-nitroanilino)diazenyl]benzoate has a molecular weight of 314.30 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitroanilino)diazenyl]benzoate is sourced from PubChem (CID 2828929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).