1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one

C12H14N2O4 — CID 164903672

IUPAC1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one
SMILESCc1cc(C)c([N+](=O)[O-])cc1N1CCC(O)C1=O
InChIInChI=1S/C12H14N2O4/c1-7-5-8(2)10(14(17)18)6-9(7)13-4-3-11(15)12(13)16/h5-6,11,15H,3-4H2,1-2H3
InChIKeyTUFQMBAPEHKYNE-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.31
Rot. Bonds2

About 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one

1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one (PubChem CID 164903672) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one
PubChem CID164903672
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one
SMILESCc1cc(C)c([N+](=O)[O-])cc1N1CCC(O)C1=O
InChIInChI=1S/C12H14N2O4/c1-7-5-8(2)10(14(17)18)6-9(7)13-4-3-11(15)12(13)16/h5-6,11,15H,3-4H2,1-2H3
InChIKeyTUFQMBAPEHKYNE-UHFFFAOYSA-N
XLogP1.31
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.31
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

1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 164903667
3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 113456305
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one
CID 104815564
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
1-(2,6-dimethylphenyl)-3-hydroxypyrrolidin-2-one
CID 117014191
4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656611
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58720907
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735213
(1R,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11871265
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one?
The IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one (CID 164903672) is 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one is Cc1cc(C)c([N+](=O)[O-])cc1N1CCC(O)C1=O.
What is the InChIKey of 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one?
The InChIKey is TUFQMBAPEHKYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-5-8(2)10(14(17)18)6-9(7)13-4-3-11(15)12(13)16/h5-6,11,15H,3-4H2,1-2H3.
What are the key properties of 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one?
1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one has a molecular weight of 250.25 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 164903672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).