[1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C16H18N4O3 — CID 44568327

IUPAC[1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C16H18N4O3/c1-18-11-13(10-15(18)16(21)19-8-2-3-9-19)17-12-4-6-14(7-5-12)20(22)23/h4-7,10-11,17H,2-3,8-9H2,1H3
InChIKeyQIMAQOUMOREGLL-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.91
Rot. Bonds4

About [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568327) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568327
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name[1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C16H18N4O3/c1-18-11-13(10-15(18)16(21)19-8-2-3-9-19)17-12-4-6-14(7-5-12)20(22)23/h4-7,10-11,17H,2-3,8-9H2,1H3
InChIKeyQIMAQOUMOREGLL-UHFFFAOYSA-N
XLogP2.91
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.91
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'}

Analyze [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568327) is [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cn1cc(Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1.
What is the InChIKey of [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QIMAQOUMOREGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-18-11-13(10-15(18)16(21)19-8-2-3-9-19)17-12-4-6-14(7-5-12)20(22)23/h4-7,10-11,17H,2-3,8-9H2,1H3.
What are the key properties of [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 314.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).