2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide

C14H17BrN2O4 — CID 63712474

IUPAC2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESCN(CC1CCOCC1)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H17BrN2O4/c1-16(9-10-4-6-21-7-5-10)14(18)12-8-11(17(19)20)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXJJQBOYXIRZVFC-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.86
Rot. Bonds4

About 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide

2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 63712474) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
PubChem CID63712474
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESCN(CC1CCOCC1)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H17BrN2O4/c1-16(9-10-4-6-21-7-5-10)14(18)12-8-11(17(19)20)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXJJQBOYXIRZVFC-UHFFFAOYSA-N
XLogP2.86
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
2-amino-N-methyl-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 115878724
2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 62722480
3-amino-4-bromo-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63725709
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
4-bromo-2-methoxy-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 115369278
2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046945
2-bromo-5-nitro-N-[[(2R)-oxan-2-yl]methyl]-N-propylbenzamide
CID 99805229
2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide
CID 99805228
2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94806475
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102861545
5-bromo-N-methyl-N-(oxan-4-ylmethyl)thiophene-3-carboxamide
CID 63707382

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide (CID 63712474) is 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide is CN(CC1CCOCC1)C(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is XJJQBOYXIRZVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-16(9-10-4-6-21-7-5-10)14(18)12-8-11(17(19)20)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide?
2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 357.20 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 63712474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).