2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one

C13H17N3O3 — CID 112683085

IUPAC2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIInChI=1S/C13H17N3O3/c1-10(13(17)15-7-2-3-8-15)14-11-5-4-6-12(9-11)16(18)19/h4-6,9-10,14H,2-3,7-8H2,1H3
InChIKeyQIOLSECUVHPBEL-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.02
Rot. Bonds4

About 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one

2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 112683085) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID112683085
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIInChI=1S/C13H17N3O3/c1-10(13(17)15-7-2-3-8-15)14-11-5-4-6-12(9-11)16(18)19/h4-6,9-10,14H,2-3,7-8H2,1H3
InChIKeyQIOLSECUVHPBEL-UHFFFAOYSA-N
XLogP2.02
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115571726
2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 115571718
2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587014
3-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]benzamide
CID 18086394
2-(3-ethylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083698
1-[1-(3-nitroanilino)ethyl]azepan-2-one
CID 54671647
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46563172
N-(3-nitrophenyl)-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248679
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-cyclopropyl-3-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]benzamide
CID 9361250

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 112683085) is 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one is CC(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCCC1.
What is the InChIKey of 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QIOLSECUVHPBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(13(17)15-7-2-3-8-15)14-11-5-4-6-12(9-11)16(18)19/h4-6,9-10,14H,2-3,7-8H2,1H3.
What are the key properties of 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one?
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 263.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 112683085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).