1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one

C12H17N3O3S — CID 54865824

IUPAC1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one
SMILESCC(CN1CCCC1=O)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S/c1-9(7-14-4-2-3-11(14)16)13-6-10-5-12(15(17)18)19-8-10/h5,8-9,13H,2-4,6-7H2,1H3
InChIKeyFSCQNNSUJXEDKB-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.76
Rot. Bonds6

About 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one

1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one (PubChem CID 54865824) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one
PubChem CID54865824
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one
SMILESCC(CN1CCCC1=O)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S/c1-9(7-14-4-2-3-11(14)16)13-6-10-5-12(15(17)18)19-8-10/h5,8-9,13H,2-4,6-7H2,1H3
InChIKeyFSCQNNSUJXEDKB-UHFFFAOYSA-N
XLogP1.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one (CID 54865824) is 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one is CC(CN1CCCC1=O)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one?
The InChIKey is FSCQNNSUJXEDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-9(7-14-4-2-3-11(14)16)13-6-10-5-12(15(17)18)19-8-10/h5,8-9,13H,2-4,6-7H2,1H3.
What are the key properties of 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one?
1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one has a molecular weight of 283.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-nitrothiophen-3-yl)methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 54865824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).