N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide

C14H17BrN2O3 — CID 114312172

IUPACN-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
SMILESO=C(NCC1CCCCC1Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O3/c15-12-7-3-1-5-10(12)9-16-14(18)11-6-2-4-8-13(11)17(19)20/h2,4,6,8,10,12H,1,3,5,7,9H2,(H,16,18)
InChIKeyIXPHVNJLEFKFTK-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.28
Rot. Bonds4

About N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide

N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide (PubChem CID 114312172) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
PubChem CID114312172
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC NameN-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
SMILESO=C(NCC1CCCCC1Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O3/c15-12-7-3-1-5-10(12)9-16-14(18)11-6-2-4-8-13(11)17(19)20/h2,4,6,8,10,12H,1,3,5,7,9H2,(H,16,18)
InChIKeyIXPHVNJLEFKFTK-UHFFFAOYSA-N
XLogP3.28
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.28
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
2-hydroxy-N-[(2-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 102741652
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
N-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide
CID 114313844
N-(2-bromocyclopentyl)-2-nitrobenzamide
CID 80663029
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280198
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
CID 114313737
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-[(2-bromocyclohexyl)methyl]-2-chloro-3-fluorobenzamide
CID 114312152
N-[(2-bromocyclohexyl)methyl]-2-phenylacetamide
CID 113275097
N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
CID 114303186
N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzamide
CID 103751348

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide (CID 114312172) is N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide is O=C(NCC1CCCCC1Br)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide?
The InChIKey is IXPHVNJLEFKFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-12-7-3-1-5-10(12)9-16-14(18)11-6-2-4-8-13(11)17(19)20/h2,4,6,8,10,12H,1,3,5,7,9H2,(H,16,18).
What are the key properties of N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide?
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide has a molecular weight of 341.21 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 114312172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).