[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C22H21N3O5 — CID 8820535

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C22H21N3O5/c1-14-9-10-18(25(28)29)12-20(14)23-21(26)13-30-22(27)19-11-15(2)24(16(19)3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyNLNZHQVITDHIHJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.11
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 8820535) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID8820535
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C22H21N3O5/c1-14-9-10-18(25(28)29)12-20(14)23-21(26)13-30-22(27)19-11-15(2)24(16(19)3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyNLNZHQVITDHIHJ-UHFFFAOYSA-N
XLogP4.11
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23761827
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883403
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883666
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820555
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 8820535) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is NLNZHQVITDHIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-9-10-18(25(28)29)12-20(14)23-21(26)13-30-22(27)19-11-15(2)24(16(19)3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,26).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 8820535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).