N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide

C13H15BrN2O3 — CID 114313737

IUPACN-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CCCC1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O3/c14-12-6-2-4-10(12)8-15-13(17)9-3-1-5-11(7-9)16(18)19/h1,3,5,7,10,12H,2,4,6,8H2,(H,15,17)
InChIKeyBQUWHRYKMIJQPY-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.89
Rot. Bonds4

About N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide

N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide (PubChem CID 114313737) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
PubChem CID114313737
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC NameN-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CCCC1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O3/c14-12-6-2-4-10(12)8-15-13(17)9-3-1-5-11(7-9)16(18)19/h1,3,5,7,10,12H,2,4,6,8H2,(H,15,17)
InChIKeyBQUWHRYKMIJQPY-UHFFFAOYSA-N
XLogP2.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.89
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]-2-fluoro-4-nitrobenzamide
CID 114313844
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
N-[(2-bromocyclopentyl)methyl]-3-(difluoromethoxy)benzamide
CID 114313814
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
N-[(2-bromocyclopentyl)methyl]pyridine-4-carboxamide
CID 114313873
N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 114313778
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313884
N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide
CID 103212533
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide
CID 90567495

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide (CID 114313737) is N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide is O=C(NCC1CCCC1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide?
The InChIKey is BQUWHRYKMIJQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-12-6-2-4-10(12)8-15-13(17)9-3-1-5-11(7-9)16(18)19/h1,3,5,7,10,12H,2,4,6,8H2,(H,15,17).
What are the key properties of N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide?
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide has a molecular weight of 327.18 g/mol, XLogP of 2.89, 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]-3-nitrobenzamide is sourced from PubChem (CID 114313737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).