N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide

C13H14BrFN2O3 — CID 114313844

IUPACN-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(NCC1CCCC1Br)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14BrFN2O3/c14-11-3-1-2-8(11)7-16-13(18)10-5-4-9(17(19)20)6-12(10)15/h4-6,8,11H,1-3,7H2,(H,16,18)
InChIKeyGFUBBRPVVJJUIR-UHFFFAOYSA-N
MW345.17 g/mol
LogP3.03
Rot. Bonds4

About N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide

N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide (PubChem CID 114313844) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide
PubChem CID114313844
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC NameN-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(NCC1CCCC1Br)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H14BrFN2O3/c14-11-3-1-2-8(11)7-16-13(18)10-5-4-9(17(19)20)6-12(10)15/h4-6,8,11H,1-3,7H2,(H,16,18)
InChIKeyGFUBBRPVVJJUIR-UHFFFAOYSA-N
XLogP3.03
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 53.03
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)methyl]-4,5-difluoro-2-nitrobenzamide
CID 114313778
N-[(2-bromocyclohexyl)methyl]-2-fluoro-4-hydroxybenzamide
CID 107677675
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
CID 114313737
N-[(2-bromocyclopentyl)methyl]-4-fluoro-2-hydroxybenzamide
CID 107016888
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-cyclopentyl-2-fluoro-4-nitrobenzamide
CID 61037803
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4-nitrobenzamide
CID 120670675

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide (CID 114313844) is N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide is O=C(NCC1CCCC1Br)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide?
The InChIKey is GFUBBRPVVJJUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c14-11-3-1-2-8(11)7-16-13(18)10-5-4-9(17(19)20)6-12(10)15/h4-6,8,11H,1-3,7H2,(H,16,18).
What are the key properties of N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide?
N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide has a molecular weight of 345.17 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 114313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).