3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione

C17H13N3O4 — CID 6539514

IUPAC3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESCN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1
InChIInChI=1S/C17H13N3O4/c1-19(12-7-3-2-4-8-12)15-14(16(21)18-17(15)22)11-6-5-9-13(10-11)20(23)24/h2-10H,1H3,(H,18,21,22)
InChIKeyNPACVUDPISMSSR-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.10
Rot. Bonds4

About 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione

3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione (PubChem CID 6539514) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
PubChem CID6539514
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione
SMILESCN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1
InChIInChI=1S/C17H13N3O4/c1-19(12-7-3-2-4-8-12)15-14(16(21)18-17(15)22)11-6-5-9-13(10-11)20(23)24/h2-10H,1H3,(H,18,21,22)
InChIKeyNPACVUDPISMSSR-UHFFFAOYSA-N
XLogP2.10
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione (CID 6539514) is 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione is CN(C1=C(c2cccc([N+](=O)[O-])c2)C(=O)NC1=O)c1ccccc1.
What is the InChIKey of 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is NPACVUDPISMSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-19(12-7-3-2-4-8-12)15-14(16(21)18-17(15)22)11-6-5-9-13(10-11)20(23)24/h2-10H,1H3,(H,18,21,22).
What are the key properties of 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione?
3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 323.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-4-(3-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 6539514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).