ethoxycarbonyl 2-nitrobenzoate

C10H9NO6 — CID 19805482

IUPACethoxycarbonyl 2-nitrobenzoate
SMILESCCOC(=O)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO6/c1-2-16-10(13)17-9(12)7-5-3-4-6-8(7)11(14)15/h3-6H,2H2,1H3
InChIKeyUXIUOJWAAOZJTA-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.91
Rot. Bonds3

About ethoxycarbonyl 2-nitrobenzoate

ethoxycarbonyl 2-nitrobenzoate (PubChem CID 19805482) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is ethoxycarbonyl 2-nitrobenzoate.

Molecular Properties

Compound Nameethoxycarbonyl 2-nitrobenzoate
PubChem CID19805482
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Nameethoxycarbonyl 2-nitrobenzoate
SMILESCCOC(=O)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO6/c1-2-16-10(13)17-9(12)7-5-3-4-6-8(7)11(14)15/h3-6H,2H2,1H3
InChIKeyUXIUOJWAAOZJTA-UHFFFAOYSA-N
XLogP1.91
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
but-3-enyl 2-nitrobenzoate
CID 118039661
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
(2-nitrobenzoyl) 2-(hydroxyamino)benzoate
CID 175536573
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate
CID 135000428
tert-butyl 2-nitrobenzoate;ethane
CID 142865512

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2-nitrobenzoate?
The IUPAC name of ethoxycarbonyl 2-nitrobenzoate (CID 19805482) is ethoxycarbonyl 2-nitrobenzoate.
What is the SMILES notation for ethoxycarbonyl 2-nitrobenzoate?
The canonical SMILES for ethoxycarbonyl 2-nitrobenzoate is CCOC(=O)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethoxycarbonyl 2-nitrobenzoate?
The InChIKey is UXIUOJWAAOZJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-2-16-10(13)17-9(12)7-5-3-4-6-8(7)11(14)15/h3-6H,2H2,1H3.
What are the key properties of ethoxycarbonyl 2-nitrobenzoate?
ethoxycarbonyl 2-nitrobenzoate has a molecular weight of 239.18 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2-nitrobenzoate is sourced from PubChem (CID 19805482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).