N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide

C13H15BrN2O3 — CID 113275982

IUPACN-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC(Br)C1CC1
InChIInChI=1S/C13H15BrN2O3/c1-8-6-10(16(18)19)4-5-11(8)13(17)15-7-12(14)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,15,17)
InChIKeyLDNLAZJVRAMVCZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.81
Rot. Bonds5

About N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide

N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide (PubChem CID 113275982) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
PubChem CID113275982
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC(Br)C1CC1
InChIInChI=1S/C13H15BrN2O3/c1-8-6-10(16(18)19)4-5-11(8)13(17)15-7-12(14)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,15,17)
InChIKeyLDNLAZJVRAMVCZ-UHFFFAOYSA-N
XLogP2.81
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide 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-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60616193
1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene
CID 63353578
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
CID 113313569
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-(2-chlorocyclohexyl)-2-methyl-4-nitrobenzamide
CID 114301360
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
N-(2-bromo-2-cyclopropylethyl)-2-hydroxy-5-methylbenzamide
CID 114315762
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide (CID 113275982) is N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC(Br)C1CC1.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide?
The InChIKey is LDNLAZJVRAMVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-6-10(16(18)19)4-5-11(8)13(17)15-7-12(14)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3,(H,15,17).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide?
N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide has a molecular weight of 327.18 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 113275982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).