1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione

C13H13N3O4 — CID 16647853

IUPAC1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
SMILESCCN1C(=O)C=C(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H13N3O4/c1-3-15-12(17)7-10(13(15)18)14-9-5-4-8(2)11(6-9)16(19)20/h4-7,14H,3H2,1-2H3
InChIKeyGYBHATDZXIBJRR-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.59
Rot. Bonds4

About 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione

1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione (PubChem CID 16647853) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
PubChem CID16647853
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
SMILESCCN1C(=O)C=C(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H13N3O4/c1-3-15-12(17)7-10(13(15)18)14-9-5-4-8(2)11(6-9)16(19)20/h4-7,14H,3H2,1-2H3
InChIKeyGYBHATDZXIBJRR-UHFFFAOYSA-N
XLogP1.59
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
CID 16647955
ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
CID 168559946
3-(3-bromoanilino)-1-ethylpyrrole-2,5-dione
CID 16647846
1-ethyl-3-(4-methyl-3-nitroanilino)pyrrolidine-2,5-dione
CID 43411357
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
CID 60640313
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione
CID 5202744
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146
1-methyl-N-(4-methyl-3-nitrophenyl)pyrazol-3-amine
CID 79779512
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione?
The IUPAC name of 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione (CID 16647853) is 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione is CCN1C(=O)C=C(Nc2ccc(C)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione?
The InChIKey is GYBHATDZXIBJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-15-12(17)7-10(13(15)18)14-9-5-4-8(2)11(6-9)16(19)20/h4-7,14H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione?
1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione has a molecular weight of 275.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 16647853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).