2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one

C14H19N3O3 — CID 115571718

IUPAC2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(NC(C)C(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-5-6-12(9-13(10)17(19)20)15-11(2)14(18)16-7-3-4-8-16/h5-6,9,11,15H,3-4,7-8H2,1-2H3
InChIKeyOQJDSMCTZPBWEE-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.33
Rot. Bonds4

About 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one

2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115571718) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115571718
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(NC(C)C(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-5-6-12(9-13(10)17(19)20)15-11(2)14(18)16-7-3-4-8-16/h5-6,9,11,15H,3-4,7-8H2,1-2H3
InChIKeyOQJDSMCTZPBWEE-UHFFFAOYSA-N
XLogP2.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.33
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-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632
2-(4-bromo-3-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083553
2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115571726
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
2-(4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083406
N,N,2-trimethyl-5-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]benzenesulfonamide
CID 41192764
(2R)-2-(naphthalen-2-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 41328427
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
N-(2-methoxyethyl)-2-(4-methyl-3-nitroanilino)propanamide
CID 115573855
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 62912812

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 115571718) is 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc(NC(C)C(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is OQJDSMCTZPBWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-5-6-12(9-13(10)17(19)20)15-11(2)14(18)16-7-3-4-8-16/h5-6,9,11,15H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one?
2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 277.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115571718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).