N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide

C13H17N3O3 — CID 540733

IUPACN-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
SMILESCC(=O)Nc1cc(N2CCCC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H17N3O3/c1-9-7-13(16(18)19)12(15-5-3-4-6-15)8-11(9)14-10(2)17/h7-8H,3-6H2,1-2H3,(H,14,17)
InChIKeyZJTXLLUUBHKXGL-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.46
Rot. Bonds3

About N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide

N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 540733) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
PubChem CID540733
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide
SMILESCC(=O)Nc1cc(N2CCCC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H17N3O3/c1-9-7-13(16(18)19)12(15-5-3-4-6-15)8-11(9)14-10(2)17/h7-8H,3-6H2,1-2H3,(H,14,17)
InChIKeyZJTXLLUUBHKXGL-UHFFFAOYSA-N
XLogP2.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.46
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

(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356342
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
2-cyano-N-(2,4-dinitro-5-piperidin-1-ylphenyl)acetamide
CID 168523677
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-nitrobenzamide
CID 42157070
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260
2-fluoro-N-[(2-methyl-5-morpholin-4-yl-4-nitrophenyl)carbamothioyl]benzamide
CID 2906051

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide (CID 540733) is N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide is CC(=O)Nc1cc(N2CCCC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is ZJTXLLUUBHKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-7-13(16(18)19)12(15-5-3-4-6-15)8-11(9)14-10(2)17/h7-8H,3-6H2,1-2H3,(H,14,17).
What are the key properties of N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide?
N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 263.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 540733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).