(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one

C12H14BrN3O3 — CID 95632445

IUPAC(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](N(C)c2ccc(Br)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14BrN3O3/c1-14-6-5-10(12(14)17)15(2)9-4-3-8(13)7-11(9)16(18)19/h3-4,7,10H,5-6H2,1-2H3/t10-/m0/s1
InChIKeyHEEALYBTLFKNAH-JTQLQIEISA-N
MW328.17 g/mol
LogP2.02
Rot. Bonds3

About (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one

(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one (PubChem CID 95632445) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
PubChem CID95632445
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](N(C)c2ccc(Br)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14BrN3O3/c1-14-6-5-10(12(14)17)15(2)9-4-3-8(13)7-11(9)16(18)19/h3-4,7,10H,5-6H2,1-2H3/t10-/m0/s1
InChIKeyHEEALYBTLFKNAH-JTQLQIEISA-N
XLogP2.02
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.02
H-Bond Donors ≤ 50
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

4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 71985364
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 63643232
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784
3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 106252869
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one (CID 95632445) is (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one is CN1CC[C@H](N(C)c2ccc(Br)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one?
The InChIKey is HEEALYBTLFKNAH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-14-6-5-10(12(14)17)15(2)9-4-3-8(13)7-11(9)16(18)19/h3-4,7,10H,5-6H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one?
(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one has a molecular weight of 328.17 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 95632445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).