ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate

C15H17N3O4 — CID 20515465

IUPACethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2[N+](=O)[O-])c(C)cn1C
InChIInChI=1S/C15H17N3O4/c1-4-22-15(19)14-13(10(2)9-17(14)3)16-11-7-5-6-8-12(11)18(20)21/h5-9,16H,4H2,1-3H3
InChIKeyRNPYOXUELFFQBY-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.16
Rot. Bonds5

About ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate

ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate (PubChem CID 20515465) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
PubChem CID20515465
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2[N+](=O)[O-])c(C)cn1C
InChIInChI=1S/C15H17N3O4/c1-4-22-15(19)14-13(10(2)9-17(14)3)16-11-7-5-6-8-12(11)18(20)21/h5-9,16H,4H2,1-3H3
InChIKeyRNPYOXUELFFQBY-UHFFFAOYSA-N
XLogP3.16
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.16
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

ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
[1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate
CID 70483338
ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43953979
ethyl 2-[2-(2-cyanophenyl)anilino]-3-nitrobenzoate
CID 140975541
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189
ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
CID 70085916
ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
4-(2-methylanilino)-3,5-dinitrobenzohydrazide
CID 132593736
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate
CID 101334137

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate (CID 20515465) is ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate is CCOC(=O)c1c(Nc2ccccc2[N+](=O)[O-])c(C)cn1C.
What is the InChIKey of ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate?
The InChIKey is RNPYOXUELFFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-4-22-15(19)14-13(10(2)9-17(14)3)16-11-7-5-6-8-12(11)18(20)21/h5-9,16H,4H2,1-3H3.
What are the key properties of ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate?
ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate is sourced from PubChem (CID 20515465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).