N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide

C13H17N3O4 — CID 104757751

IUPACN-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1CC(O)CN1
InChIInChI=1S/C13H17N3O4/c1-7-3-8(2)12(16(19)20)5-10(7)15-13(18)11-4-9(17)6-14-11/h3,5,9,11,14,17H,4,6H2,1-2H3,(H,15,18)
InChIKeyAKOVRPRWWIGYLF-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.87
Rot. Bonds3

About N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide

N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 104757751) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID104757751
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1CC(O)CN1
InChIInChI=1S/C13H17N3O4/c1-7-3-8(2)12(16(19)20)5-10(7)15-13(18)11-4-9(17)6-14-11/h3,5,9,11,14,17H,4,6H2,1-2H3,(H,15,18)
InChIKeyAKOVRPRWWIGYLF-UHFFFAOYSA-N
XLogP0.87
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 103145458
N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 104757731
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
N-(2,4-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120810
N-(2,5-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120806
N-(4,5-dimethoxy-2-methylphenyl)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119679098
N-(4-fluoro-3-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43708447
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-2-carboxamide
CID 107068565
4-hydroxy-N-(4-methoxy-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119709484
(2R,4R)-4-hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 93044428
N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 103145465
4-hydroxy-N-(3-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119670749

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide (CID 104757751) is N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)C1CC(O)CN1.
What is the InChIKey of N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is AKOVRPRWWIGYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-3-8(2)12(16(19)20)5-10(7)15-13(18)11-4-9(17)6-14-11/h3,5,9,11,14,17H,4,6H2,1-2H3,(H,15,18).
What are the key properties of N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide?
N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 104757751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).