2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide

C12H13BrN2O4 — CID 113428937

IUPAC2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
SMILESCOC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C12H13BrN2O4/c1-19-9-4-7(5-9)14-12(16)10-6-8(15(17)18)2-3-11(10)13/h2-3,6-7,9H,4-5H2,1H3,(H,14,16)
InChIKeyYXFDMZNBUPEYGA-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.26
Rot. Bonds4

About 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide

2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide (PubChem CID 113428937) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
PubChem CID113428937
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
SMILESCOC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C12H13BrN2O4/c1-19-9-4-7(5-9)14-12(16)10-6-8(15(17)18)2-3-11(10)13/h2-3,6-7,9H,4-5H2,1H3,(H,14,16)
InChIKeyYXFDMZNBUPEYGA-UHFFFAOYSA-N
XLogP2.26
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.26
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-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
CID 104578707
2,5-dibromo-N-(3-methoxycyclobutyl)benzamide
CID 104920723
2-fluoro-N-(3-methoxycyclopentyl)-5-nitrobenzamide
CID 103097102
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
CID 114694983
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80609434
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride
CID 119455692
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide (CID 113428937) is 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide is COC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2Br)C1.
What is the InChIKey of 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide?
The InChIKey is YXFDMZNBUPEYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-19-9-4-7(5-9)14-12(16)10-6-8(15(17)18)2-3-11(10)13/h2-3,6-7,9H,4-5H2,1H3,(H,14,16).
What are the key properties of 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide?
2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide has a molecular weight of 329.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide is sourced from PubChem (CID 113428937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).