[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

C19H17N3O6 — CID 9131387

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1N1CCCC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O6/c23-17(20-13-5-3-6-14(11-13)22(26)27)12-28-19(25)15-7-1-2-8-16(15)21-10-4-9-18(21)24/h1-3,5-8,11H,4,9-10,12H2,(H,20,23)
InChIKeyBKFOJWDEMTYTLI-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.52
Rot. Bonds6

About [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9131387) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9131387
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1N1CCCC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O6/c23-17(20-13-5-3-6-14(11-13)22(26)27)12-28-19(25)15-7-1-2-8-16(15)21-10-4-9-18(21)24/h1-3,5-8,11H,4,9-10,12H2,(H,20,23)
InChIKeyBKFOJWDEMTYTLI-UHFFFAOYSA-N
XLogP2.52
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131651
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131092
[2-(4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131156
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133179
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132614
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55936388
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131031
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965
phenacyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131445

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9131387) is [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1ccccc1N1CCCC1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is BKFOJWDEMTYTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c23-17(20-13-5-3-6-14(11-13)22(26)27)12-28-19(25)15-7-1-2-8-16(15)21-10-4-9-18(21)24/h1-3,5-8,11H,4,9-10,12H2,(H,20,23).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 383.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9131387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).