N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide

C12H12BrFN2O3 — CID 113417422

IUPACN-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide
SMILESO=C(NC1CCCC1Br)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN2O3/c13-9-2-1-3-10(9)15-12(17)8-5-4-7(14)6-11(8)16(18)19/h4-6,9-10H,1-3H2,(H,15,17)
InChIKeyQGVWQDGSNKQUEU-UHFFFAOYSA-N
MW331.14 g/mol
LogP2.78
Rot. Bonds3

About N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide

N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide (PubChem CID 113417422) has the molecular formula C12H12BrFN2O3 and a molecular weight of 331.14 g/mol. Its IUPAC name is N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide
PubChem CID113417422
Molecular FormulaC12H12BrFN2O3
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC NameN-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide
SMILESO=C(NC1CCCC1Br)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN2O3/c13-9-2-1-3-10(9)15-12(17)8-5-4-7(14)6-11(8)16(18)19/h4-6,9-10H,1-3H2,(H,15,17)
InChIKeyQGVWQDGSNKQUEU-UHFFFAOYSA-N
XLogP2.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 52.78
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)-2-nitrobenzamide
CID 80663029
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119601035
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
N-(2-bromocyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 80661523
N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710
N-(2-bromocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783556
N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide
CID 106366051
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
N-(cyclopropylmethoxy)-4-fluoro-2-nitrobenzamide
CID 139999053
N-(2-bromocyclopentyl)-2-fluoro-4-methoxybenzamide
CID 102883574
N-(2-bromocyclohexyl)-3-fluorobenzamide
CID 114311839
N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
CID 106367375

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide (CID 113417422) is N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide is O=C(NC1CCCC1Br)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide?
The InChIKey is QGVWQDGSNKQUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O3/c13-9-2-1-3-10(9)15-12(17)8-5-4-7(14)6-11(8)16(18)19/h4-6,9-10H,1-3H2,(H,15,17).
What are the key properties of N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide?
N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide has a molecular weight of 331.14 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclopentyl)-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 113417422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).