acetyl 2-diazo-2-(4-nitrophenyl)acetate

C10H7N3O5 — CID 72988257

IUPACacetyl 2-diazo-2-(4-nitrophenyl)acetate
SMILESCC(=O)OC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7N3O5/c1-6(14)18-10(15)9(12-11)7-2-4-8(5-3-7)13(16)17/h2-5H,1H3
InChIKeyYJDRQHIICXVRAR-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.70
Rot. Bonds3

About acetyl 2-diazo-2-(4-nitrophenyl)acetate

acetyl 2-diazo-2-(4-nitrophenyl)acetate (PubChem CID 72988257) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is acetyl 2-diazo-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Nameacetyl 2-diazo-2-(4-nitrophenyl)acetate
PubChem CID72988257
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Nameacetyl 2-diazo-2-(4-nitrophenyl)acetate
SMILESCC(=O)OC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7N3O5/c1-6(14)18-10(15)9(12-11)7-2-4-8(5-3-7)13(16)17/h2-5H,1H3
InChIKeyYJDRQHIICXVRAR-UHFFFAOYSA-N
XLogP0.70
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685832
acetyl acetate;nitrobenzene
CID 172833883
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate
CID 102270130
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
acetyloxymethyl 4-nitrobenzoate
CID 141015778
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate
CID 102270129
methyl 2-diazo-3-(4-nitrophenyl)propanoate
CID 74832983
1-[diazo-(4-nitrophenyl)methyl]-4-ethylbenzene
CID 58059715
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(4-nitrophenyl) ethaneperoxoate
CID 14923215

Frequently Asked Questions

What is the IUPAC name of acetyl 2-diazo-2-(4-nitrophenyl)acetate?
The IUPAC name of acetyl 2-diazo-2-(4-nitrophenyl)acetate (CID 72988257) is acetyl 2-diazo-2-(4-nitrophenyl)acetate.
What is the SMILES notation for acetyl 2-diazo-2-(4-nitrophenyl)acetate?
The canonical SMILES for acetyl 2-diazo-2-(4-nitrophenyl)acetate is CC(=O)OC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of acetyl 2-diazo-2-(4-nitrophenyl)acetate?
The InChIKey is YJDRQHIICXVRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5/c1-6(14)18-10(15)9(12-11)7-2-4-8(5-3-7)13(16)17/h2-5H,1H3.
What are the key properties of acetyl 2-diazo-2-(4-nitrophenyl)acetate?
acetyl 2-diazo-2-(4-nitrophenyl)acetate has a molecular weight of 249.18 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-diazo-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 72988257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).