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

C11H14N4O3 — CID 106258667

IUPAC3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2cccc(N)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H14N4O3/c1-14-6-5-9(11(14)16)13-8-4-2-3-7(12)10(8)15(17)18/h2-4,9,13H,5-6,12H2,1H3
InChIKeyAFFGOGKDTHUFCE-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.82
Rot. Bonds3

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

3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one (PubChem CID 106258667) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
PubChem CID106258667
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Nc2cccc(N)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H14N4O3/c1-14-6-5-9(11(14)16)13-8-4-2-3-7(12)10(8)15(17)18/h2-4,9,13H,5-6,12H2,1H3
InChIKeyAFFGOGKDTHUFCE-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

3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
3-[(8-aminoquinolin-4-yl)amino]-1-methylpyrrolidin-2-one
CID 106251837
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
3-N-(2,3-dihydro-1H-inden-2-yl)-2-nitrobenzene-1,3-diamine
CID 107855416
2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine
CID 80853654
3-(4-amino-2-chloroanilino)-1-methylpyrrolidin-2-one
CID 106251681
1-methyl-3-(2-methylsulfonylanilino)pyrrolidin-2-one
CID 106258032
3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine
CID 80841593
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one (CID 106258667) is 3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one is CN1CCC(Nc2cccc(N)c2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one?
The InChIKey is AFFGOGKDTHUFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-14-6-5-9(11(14)16)13-8-4-2-3-7(12)10(8)15(17)18/h2-4,9,13H,5-6,12H2,1H3.
What are the key properties of 3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one?
3-(3-amino-2-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-2-nitroanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106258667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).