N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide

C13H16BrN3O3 — CID 102780033

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2NCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrN3O3/c1-7-3-4-15-12(7)13(18)16-10-6-11(17(19)20)8(2)5-9(10)14/h5-7,12,15H,3-4H2,1-2H3,(H,16,18)
InChIKeySBJJBQXKFCSAQZ-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.60
Rot. Bonds3

About N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide

N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide (PubChem CID 102780033) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
PubChem CID102780033
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2NCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrN3O3/c1-7-3-4-15-12(7)13(18)16-10-6-11(17(19)20)8(2)5-9(10)14/h5-7,12,15H,3-4H2,1-2H3,(H,16,18)
InChIKeySBJJBQXKFCSAQZ-UHFFFAOYSA-N
XLogP2.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.60
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'}

Analyze N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-2-carboxamide
CID 107068565
3-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 102777058
3-methyl-N-(3-methyl-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 102779250
N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-methylpyrrolidine-2-carboxamide
CID 102778104
N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102779515
3-methyl-N-(4-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 107067148
N-(2-bromo-4-chlorophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102779794
N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 104815337
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
N-(5-acetamido-2-methylphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102777565

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide (CID 102780033) is N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide is Cc1cc(Br)c(NC(=O)C2NCCC2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide?
The InChIKey is SBJJBQXKFCSAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-7-3-4-15-12(7)13(18)16-10-6-11(17(19)20)8(2)5-9(10)14/h5-7,12,15H,3-4H2,1-2H3,(H,16,18).
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide?
N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide has a molecular weight of 342.19 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 102780033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).