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

C17H20N4O3 — CID 44568356

IUPAC[1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIInChI=1S/C17H20N4O3/c1-18-12-15(11-16(18)17(22)20-9-3-4-10-20)19(2)13-5-7-14(8-6-13)21(23)24/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyVKQSLUCATGFGKD-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.94
Rot. Bonds4

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

[1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568356) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568356
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIInChI=1S/C17H20N4O3/c1-18-12-15(11-16(18)17(22)20-9-3-4-10-20)19(2)13-5-7-14(8-6-13)21(23)24/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyVKQSLUCATGFGKD-UHFFFAOYSA-N
XLogP2.94
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568356) is [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone is CN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1.
What is the InChIKey of [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VKQSLUCATGFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-18-12-15(11-16(18)17(22)20-9-3-4-10-20)19(2)13-5-7-14(8-6-13)21(23)24/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 328.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(N-methyl-4-nitroanilino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).