[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C19H21N3O5 — CID 27540473

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc(C)n(C3CC3)c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-11-9-15(13(3)21(11)14-7-8-14)19(24)27-10-18(23)20-16-5-4-6-17(12(16)2)22(25)26/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,23)
InChIKeyCRZLAQDLEVZLEZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.45
Rot. Bonds6

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 27540473) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID27540473
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc(C)n(C3CC3)c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O5/c1-11-9-15(13(3)21(11)14-7-8-14)19(24)27-10-18(23)20-16-5-4-6-17(12(16)2)22(25)26/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,23)
InChIKeyCRZLAQDLEVZLEZ-UHFFFAOYSA-N
XLogP3.45
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.45
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-(2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672512
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46687467
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672766
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 51565065
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672481
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305819

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 27540473) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is Cc1c(NC(=O)COC(=O)c2cc(C)n(C3CC3)c2C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is CRZLAQDLEVZLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-11-9-15(13(3)21(11)14-7-8-14)19(24)27-10-18(23)20-16-5-4-6-17(12(16)2)22(25)26/h4-6,9,14H,7-8,10H2,1-3H3,(H,20,23).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 27540473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).