2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide

C11H13BrN2O4 — CID 102697779

IUPAC2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
SMILESCOC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H13BrN2O4/c1-7(18-2)6-13-11(15)9-5-8(14(16)17)3-4-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyTUGAVNFLEDVYGJ-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.12
Rot. Bonds5

About 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide

2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide (PubChem CID 102697779) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
PubChem CID102697779
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
SMILESCOC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H13BrN2O4/c1-7(18-2)6-13-11(15)9-5-8(14(16)17)3-4-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyTUGAVNFLEDVYGJ-UHFFFAOYSA-N
XLogP2.12
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107151855
2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
CID 79538296
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
CID 174555937
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide (CID 102697779) is 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide is COC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide?
The InChIKey is TUGAVNFLEDVYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-7(18-2)6-13-11(15)9-5-8(14(16)17)3-4-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide?
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide has a molecular weight of 317.14 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide is sourced from PubChem (CID 102697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).