N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide

C13H17N3O3 — CID 103145465

IUPACN-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1CCNC1
InChIInChI=1S/C13H17N3O3/c1-8-6-12(16(18)19)9(2)5-11(8)15-13(17)10-3-4-14-7-10/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyFIJXHHZFLDWWCP-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.76
Rot. Bonds3

About N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide

N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide (PubChem CID 103145465) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
PubChem CID103145465
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1CCNC1
InChIInChI=1S/C13H17N3O3/c1-8-6-12(16(18)19)9(2)5-11(8)15-13(17)10-3-4-14-7-10/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyFIJXHHZFLDWWCP-UHFFFAOYSA-N
XLogP1.76
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
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-amino-N-(2,5-dimethyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 103145443
N-(2,5-dimethyl-4-nitrophenyl)-2-piperidin-4-ylacetamide
CID 103145405
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
CID 63005687
N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 103145458
N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 103145425
(3R)-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 94915623
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
N-(2-methoxy-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 63007363
N-(4-methoxy-2,3,5-trimethylphenyl)pyrrolidine-3-carboxamide
CID 115159376
N-(2,5-dimethyl-4-nitrophenyl)azetidin-3-amine
CID 103144891
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-2-carboxamide
CID 107068565
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide (CID 103145465) is N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1CCNC1.
What is the InChIKey of N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide?
The InChIKey is FIJXHHZFLDWWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-6-12(16(18)19)9(2)5-11(8)15-13(17)10-3-4-14-7-10/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide?
N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 103145465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).