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

C13H17N3O4 — CID 103145458

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

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

N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 103145458) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID103145458
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1CC(O)CN1
InChIInChI=1S/C13H17N3O4/c1-7-4-12(16(19)20)8(2)3-10(7)15-13(18)11-5-9(17)6-14-11/h3-4,9,11,14,17H,5-6H2,1-2H3,(H,15,18)
InChIKeyKVITVLPFKOIMRJ-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-(2,4-dimethyl-5-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 104757751
N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 104757731
N-(2,4-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120810
N-(2,5-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120806
N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 103145465
N-(4,5-dimethoxy-2-methylphenyl)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119679098
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
N-(4-fluoro-3-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43708447
N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 103145425
4-amino-N-(2,5-dimethyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 103145443
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

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide (CID 103145458) is N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1CC(O)CN1.
What is the InChIKey of N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is KVITVLPFKOIMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-4-12(16(19)20)8(2)3-10(7)15-13(18)11-5-9(17)6-14-11/h3-4,9,11,14,17H,5-6H2,1-2H3,(H,15,18).
What are the key properties of N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide?
N-(2,5-dimethyl-4-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-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 103145458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).