N-(2-bromocyclopentyl)-2-nitrobenzamide

C12H13BrN2O3 — CID 80663029

IUPACN-(2-bromocyclopentyl)-2-nitrobenzamide
SMILESO=C(NC1CCCC1Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O3/c13-9-5-3-6-10(9)14-12(16)8-4-1-2-7-11(8)15(17)18/h1-2,4,7,9-10H,3,5-6H2,(H,14,16)
InChIKeyHDYMSAGUBZGATH-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.64
Rot. Bonds3

About N-(2-bromocyclopentyl)-2-nitrobenzamide

N-(2-bromocyclopentyl)-2-nitrobenzamide (PubChem CID 80663029) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is N-(2-bromocyclopentyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromocyclopentyl)-2-nitrobenzamide
PubChem CID80663029
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC NameN-(2-bromocyclopentyl)-2-nitrobenzamide
SMILESO=C(NC1CCCC1Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O3/c13-9-5-3-6-10(9)14-12(16)8-4-1-2-7-11(8)15(17)18/h1-2,4,7,9-10H,3,5-6H2,(H,14,16)
InChIKeyHDYMSAGUBZGATH-UHFFFAOYSA-N
XLogP2.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.64
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'}

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Related Compounds

N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide
CID 113417422
N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzamide
CID 103751348
2-bromo-N-(2-bromocyclopentyl)benzamide
CID 80662128
N-(2-bromocyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 80661523
N-(2-bromocyclopentyl)-2-methylsulfanylbenzamide
CID 80662433
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
N-[(1R,2R)-2-bromocyclopentyl]benzamide
CID 135010678
N-[(1R,2R)-2-(2-chlorophenyl)cyclobutyl]-2-nitrobenzamide
CID 125464819
N-(2-bromocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783556
N-(4-isocyanocyclohexyl)-2-nitrobenzamide
CID 123970448
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-nitrobenzamide
CID 61237722
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclopentyl)-2-nitrobenzamide?
The IUPAC name of N-(2-bromocyclopentyl)-2-nitrobenzamide (CID 80663029) is N-(2-bromocyclopentyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-bromocyclopentyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-bromocyclopentyl)-2-nitrobenzamide is O=C(NC1CCCC1Br)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromocyclopentyl)-2-nitrobenzamide?
The InChIKey is HDYMSAGUBZGATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-5-3-6-10(9)14-12(16)8-4-1-2-7-11(8)15(17)18/h1-2,4,7,9-10H,3,5-6H2,(H,14,16).
What are the key properties of N-(2-bromocyclopentyl)-2-nitrobenzamide?
N-(2-bromocyclopentyl)-2-nitrobenzamide has a molecular weight of 313.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclopentyl)-2-nitrobenzamide is sourced from PubChem (CID 80663029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).