N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide

C15H19BrN2O3 — CID 80656420

IUPACN-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(CCBr)C1CCCC1
InChIInChI=1S/C15H19BrN2O3/c1-11-10-13(18(20)21)6-7-14(11)15(19)17(9-8-16)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyMGLJUKUDLHWISV-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.68
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide

N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide (PubChem CID 80656420) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
PubChem CID80656420
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC NameN-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(CCBr)C1CCCC1
InChIInChI=1S/C15H19BrN2O3/c1-11-10-13(18(20)21)6-7-14(11)15(19)17(9-8-16)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyMGLJUKUDLHWISV-UHFFFAOYSA-N
XLogP3.68
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
CID 80658918
N-(2-bromoethyl)-N-cyclopentyl-2-methylbenzamide
CID 80658813
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102870405
N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide
CID 80652468
N-cyclopentyl-N-ethyl-2-fluoro-4-nitrobenzamide
CID 87024573
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102861545
N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 102872949
N-cyclobutyl-2-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102866417
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
N-(2-bromoethyl)-N-cyclopentyl-2-fluoro-5-methylbenzamide
CID 80659303
2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
CID 102872929

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide (CID 80656420) is N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)N(CCBr)C1CCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide?
The InChIKey is MGLJUKUDLHWISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-11-10-13(18(20)21)6-7-14(11)15(19)17(9-8-16)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide?
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide has a molecular weight of 355.23 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 80656420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).