N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide

C13H17N3O3 — CID 112557762

IUPACN-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CC2CCCN2)c1
InChIInChI=1S/C13H17N3O3/c1-9-4-5-12(16(18)19)11(7-9)15-13(17)8-10-3-2-6-14-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyQYHUKNHYTYVDTG-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.98
Rot. Bonds4

About N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide

N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide (PubChem CID 112557762) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide.

Molecular Properties

Compound NameN-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
PubChem CID112557762
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CC2CCCN2)c1
InChIInChI=1S/C13H17N3O3/c1-9-4-5-12(16(18)19)11(7-9)15-13(17)8-10-3-2-6-14-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyQYHUKNHYTYVDTG-UHFFFAOYSA-N
XLogP1.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.98
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

N-(4-fluoro-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 61366590
N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 82864392
N,5-dimethyl-2-[(2-pyrrolidin-2-ylacetyl)amino]benzamide;hydrochloride
CID 119800275
N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 79767852
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
N-(3-methylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670441
N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
CID 82989014
N-[(2,5-dimethylphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 115160160
N-[2-(4-methylphenoxy)phenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119680419
N-(3,4-dimethylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670651

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The IUPAC name of N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide (CID 112557762) is N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide.
What is the SMILES notation for N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The canonical SMILES for N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)CC2CCCN2)c1.
What is the InChIKey of N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
The InChIKey is QYHUKNHYTYVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-4-5-12(16(18)19)11(7-9)15-13(17)8-10-3-2-6-14-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17).
What are the key properties of N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide?
N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide has a molecular weight of 263.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide is sourced from PubChem (CID 112557762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).