4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide

C11H12BrFN2O4 — CID 114278205

IUPAC4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide
SMILESCC(CO)N(C)C(=O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrFN2O4/c1-6(5-16)14(2)11(17)7-3-9(13)8(12)4-10(7)15(18)19/h3-4,6,16H,5H2,1-2H3
InChIKeySCEMIQNQZYCWQD-UHFFFAOYSA-N
MW335.13 g/mol
LogP1.95
Rot. Bonds4

About 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide

4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide (PubChem CID 114278205) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide
PubChem CID114278205
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide
SMILESCC(CO)N(C)C(=O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrFN2O4/c1-6(5-16)14(2)11(17)7-3-9(13)8(12)4-10(7)15(18)19/h3-4,6,16H,5H2,1-2H3
InChIKeySCEMIQNQZYCWQD-UHFFFAOYSA-N
XLogP1.95
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 51.95
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

N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
4-bromo-5-fluoro-2-nitrobenzoyl chloride
CID 124925511
5-bromo-2-fluoro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765072
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
2,4-dichloro-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113337578
N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
CID 113426444
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
5-amino-2-fluoro-N-(1-hydroxypropan-2-yl)-N,3-dimethylbenzamide
CID 103296803
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408
3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
CID 66112684

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide (CID 114278205) is 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide is CC(CO)N(C)C(=O)c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide?
The InChIKey is SCEMIQNQZYCWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-6(5-16)14(2)11(17)7-3-9(13)8(12)4-10(7)15(18)19/h3-4,6,16H,5H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide?
4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide has a molecular weight of 335.13 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 114278205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).