[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C15H13N3O6 — CID 9385563

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-9(19)10-6-12(16-7-10)15(21)24-8-14(20)17-11-4-2-3-5-13(11)18(22)23/h2-7,16H,8H2,1H3,(H,17,20)
InChIKeyVYLQXUSLCAYZBO-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.92
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385563) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385563
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-9(19)10-6-12(16-7-10)15(21)24-8-14(20)17-11-4-2-3-5-13(11)18(22)23/h2-7,16H,8H2,1H3,(H,17,20)
InChIKeyVYLQXUSLCAYZBO-UHFFFAOYSA-N
XLogP1.92
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386285
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385425
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385448
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385563) is [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is VYLQXUSLCAYZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-9(19)10-6-12(16-7-10)15(21)24-8-14(20)17-11-4-2-3-5-13(11)18(22)23/h2-7,16H,8H2,1H3,(H,17,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 331.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).