2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium

C17H14N3O5+ — CID 175529883

IUPAC2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium
SMILESCCOC(=O)C([N+]#N)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N3O5/c1-2-25-17(22)15(19-18)13-5-3-4-6-14(13)16(21)11-7-9-12(10-8-11)20(23)24/h3-10,15H,2H2,1H3/q+1
InChIKeyHEXZKVAUNQSWLP-UHFFFAOYSA-N
MW340.32 g/mol
LogP3.28
Rot. Bonds6

About 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium

2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium (PubChem CID 175529883) has the molecular formula C17H14N3O5+ and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium.

Molecular Properties

Compound Name2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium
PubChem CID175529883
Molecular FormulaC17H14N3O5+
Molecular Weight340.32 g/mol
Exact Mass340.09
IUPAC Name2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium
SMILESCCOC(=O)C([N+]#N)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N3O5/c1-2-25-17(22)15(19-18)13-5-3-4-6-14(13)16(21)11-7-9-12(10-8-11)20(23)24/h3-10,15H,2H2,1H3/q+1
InChIKeyHEXZKVAUNQSWLP-UHFFFAOYSA-N
XLogP3.28
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_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

ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
CID 160736734
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
4-(4-nitrobenzoyl)benzenediazonium
CID 18435097
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium?
The IUPAC name of 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium (CID 175529883) is 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium.
What is the SMILES notation for 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium?
The canonical SMILES for 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium is CCOC(=O)C([N+]#N)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium?
The InChIKey is HEXZKVAUNQSWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N3O5/c1-2-25-17(22)15(19-18)13-5-3-4-6-14(13)16(21)11-7-9-12(10-8-11)20(23)24/h3-10,15H,2H2,1H3/q+1.
What are the key properties of 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium?
2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium has a molecular weight of 340.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium is sourced from PubChem (CID 175529883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).