N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide

C11H12BrFN2O4 — CID 106184238

IUPACN-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCOCC(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrFN2O4/c1-19-6-9(5-12)14-11(16)7-2-8(13)4-10(3-7)15(17)18/h2-4,9H,5-6H2,1H3,(H,14,16)
InChIKeyVZMDISJXESMMEA-UHFFFAOYSA-N
MW335.13 g/mol
LogP1.87
Rot. Bonds6

About N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide

N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide (PubChem CID 106184238) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
PubChem CID106184238
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCOCC(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrFN2O4/c1-19-6-9(5-12)14-11(16)7-2-8(13)4-10(3-7)15(17)18/h2-4,9H,5-6H2,1H3,(H,14,16)
InChIKeyVZMDISJXESMMEA-UHFFFAOYSA-N
XLogP1.87
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 106154909
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
CID 22505894
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide (CID 106184238) is N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide is COCC(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide?
The InChIKey is VZMDISJXESMMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-19-6-9(5-12)14-11(16)7-2-8(13)4-10(3-7)15(17)18/h2-4,9H,5-6H2,1H3,(H,14,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide?
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide has a molecular weight of 335.13 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 106184238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).