4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide

C14H17BrN2O3 — CID 63632321

IUPAC4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
SMILESCN(CC1CCCC1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17BrN2O3/c1-16(9-10-4-2-3-5-10)14(18)11-6-7-12(15)13(8-11)17(19)20/h6-8,10H,2-5,9H2,1H3
InChIKeyNGRLVBCVDVTAIL-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.62
Rot. Bonds4

About 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide

4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide (PubChem CID 63632321) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
PubChem CID63632321
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
SMILESCN(CC1CCCC1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17BrN2O3/c1-16(9-10-4-2-3-5-10)14(18)11-6-7-12(15)13(8-11)17(19)20/h6-8,10H,2-5,9H2,1H3
InChIKeyNGRLVBCVDVTAIL-UHFFFAOYSA-N
XLogP3.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
N-(cyclobutylmethyl)-3-hydrazinyl-N-methyl-4-nitrobenzamide
CID 62856100
4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207696
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
4-bromo-N-(cyclopropylmethyl)-N,3-dimethylbenzamide
CID 115770194
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide (CID 63632321) is 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide is CN(CC1CCCC1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide?
The InChIKey is NGRLVBCVDVTAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-16(9-10-4-2-3-5-10)14(18)11-6-7-12(15)13(8-11)17(19)20/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide?
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide has a molecular weight of 341.21 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 63632321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).