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

C14H17ClN2O3 — CID 114303186

IUPACN-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC2CCCC2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-9-11(5-3-7-13(9)17(19)20)14(18)16-8-10-4-2-6-12(10)15/h3,5,7,10,12H,2,4,6,8H2,1H3,(H,16,18)
InChIKeyRYEOJSJYKPPCCB-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.04
Rot. Bonds4

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

N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide (PubChem CID 114303186) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
PubChem CID114303186
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC NameN-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC2CCCC2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-9-11(5-3-7-13(9)17(19)20)14(18)16-8-10-4-2-6-12(10)15/h3,5,7,10,12H,2,4,6,8H2,1H3,(H,16,18)
InChIKeyRYEOJSJYKPPCCB-UHFFFAOYSA-N
XLogP3.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.04
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-chlorocyclopentyl)methyl]-2-methylbenzamide
CID 114303000
2-hydroxy-N-[(2-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 102741652
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-hydrazinyl-N-[(2-methylcyclopentyl)methyl]-3-nitrobenzamide
CID 107420673
N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
CID 114301566
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 115362547
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
CID 114317241
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 51938161

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide (CID 114303186) is N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC2CCCC2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is RYEOJSJYKPPCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-11(5-3-7-13(9)17(19)20)14(18)16-8-10-4-2-6-12(10)15/h3,5,7,10,12H,2,4,6,8H2,1H3,(H,16,18).
What are the key properties of N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide?
N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 296.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 114303186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).