[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C21H16ClN3O6 — CID 31393905

IUPAC[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCn1cccc1C(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H16ClN3O6/c1-24-10-4-7-18(24)19(26)12-31-21(28)15-5-2-3-6-17(15)23-20(27)14-9-8-13(25(29)30)11-16(14)22/h2-11H,12H2,1H3,(H,23,27)
InChIKeyAKUMENNTAZRNFF-UHFFFAOYSA-N
MW441.83 g/mol
LogP3.88
Rot. Bonds7

About [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 31393905) has the molecular formula C21H16ClN3O6 and a molecular weight of 441.83 g/mol. Its IUPAC name is [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID31393905
Molecular FormulaC21H16ClN3O6
Molecular Weight441.83 g/mol
Exact Mass441.07
IUPAC Name[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCn1cccc1C(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H16ClN3O6/c1-24-10-4-7-18(24)19(26)12-31-21(28)15-5-2-3-6-17(15)23-20(27)14-9-8-13(25(29)30)11-16(14)22/h2-11H,12H2,1H3,(H,23,27)
InChIKeyAKUMENNTAZRNFF-UHFFFAOYSA-N
XLogP3.88
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43033394
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324431
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 31393905) is [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is Cn1cccc1C(=O)COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is AKUMENNTAZRNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O6/c1-24-10-4-7-18(24)19(26)12-31-21(28)15-5-2-3-6-17(15)23-20(27)14-9-8-13(25(29)30)11-16(14)22/h2-11H,12H2,1H3,(H,23,27).
What are the key properties of [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 441.83 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 31393905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).