3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one

C11H14N4O3 — CID 106258532

IUPAC3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2ccc([N+](=O)[O-])c(N)c2)C1=O
InChIInChI=1S/C11H14N4O3/c1-14-5-4-9(11(14)16)13-7-2-3-10(15(17)18)8(12)6-7/h2-3,6,9,13H,4-5,12H2,1H3
InChIKeyQFQNTZCTAINJEJ-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.82
Rot. Bonds3

About 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one

3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one (PubChem CID 106258532) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
PubChem CID106258532
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2ccc([N+](=O)[O-])c(N)c2)C1=O
InChIInChI=1S/C11H14N4O3/c1-14-5-4-9(11(14)16)13-7-2-3-10(15(17)18)8(12)6-7/h2-3,6,9,13H,4-5,12H2,1H3
InChIKeyQFQNTZCTAINJEJ-UHFFFAOYSA-N
XLogP0.82
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile
CID 106256152
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one
CID 106252196
2-amino-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 114165297
3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258667
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432
1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
CID 106748927
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106257103
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one (CID 106258532) is 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one is CN1CCC(Nc2ccc([N+](=O)[O-])c(N)c2)C1=O.
What is the InChIKey of 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one?
The InChIKey is QFQNTZCTAINJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-14-5-4-9(11(14)16)13-7-2-3-10(15(17)18)8(12)6-7/h2-3,6,9,13H,4-5,12H2,1H3.
What are the key properties of 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one?
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one has a molecular weight of 250.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106258532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).