(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one

C12H14ClN3O3 — CID 96566432

IUPAC(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCc1cc(N[C@H]2CCN(C)C2=O)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O3/c1-7-5-10(8(13)6-11(7)16(18)19)14-9-3-4-15(2)12(9)17/h5-6,9,14H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyZAYOFHDZWKFACN-VIFPVBQESA-N
MW283.71 g/mol
LogP2.20
Rot. Bonds3

About (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one

(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one (PubChem CID 96566432) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
PubChem CID96566432
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
SMILESCc1cc(N[C@H]2CCN(C)C2=O)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O3/c1-7-5-10(8(13)6-11(7)16(18)19)14-9-3-4-15(2)12(9)17/h5-6,9,14H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyZAYOFHDZWKFACN-VIFPVBQESA-N
XLogP2.20
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.20
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

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-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
3-(4-amino-2-chloroanilino)-1-methylpyrrolidin-2-one
CID 106251681
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile
CID 106256152
3-(3-amino-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258667
3-[(3,6-dichloropyridazin-4-yl)amino]-1-methylpyrrolidin-2-one
CID 106257583
3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 106252869
2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide
CID 106253666

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one (CID 96566432) is (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one is Cc1cc(N[C@H]2CCN(C)C2=O)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one?
The InChIKey is ZAYOFHDZWKFACN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-7-5-10(8(13)6-11(7)16(18)19)14-9-3-4-15(2)12(9)17/h5-6,9,14H,3-4H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one?
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one has a molecular weight of 283.71 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 96566432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).