[4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C18H22N4O3 — CID 44568381

IUPAC[4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCCN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIInChI=1S/C18H22N4O3/c1-3-21(14-6-8-15(9-7-14)22(24)25)16-12-17(19(2)13-16)18(23)20-10-4-5-11-20/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyBHLHFOONNXHUKO-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.33
Rot. Bonds5

About [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568381) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568381
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCCN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIInChI=1S/C18H22N4O3/c1-3-21(14-6-8-15(9-7-14)22(24)25)16-12-17(19(2)13-16)18(23)20-10-4-5-11-20/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyBHLHFOONNXHUKO-UHFFFAOYSA-N
XLogP3.33
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.33
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 [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568381) is [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is CCN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1.
What is the InChIKey of [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BHLHFOONNXHUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-21(14-6-8-15(9-7-14)22(24)25)16-12-17(19(2)13-16)18(23)20-10-4-5-11-20/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 342.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-ethyl-4-nitroanilino)-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).