(1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one

C16H14BrNO4 — CID 59104524

IUPAC(1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one
SMILESCC(=O)[C@@H](Oc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1C
InChIInChI=1S/C16H14BrNO4/c1-10-7-8-12(17)9-13(10)16(11(2)19)22-15-6-4-3-5-14(15)18(20)21/h3-9,16H,1-2H3/t16-/m1/s1
InChIKeyNSPUOQCIVORMDD-MRXNPFEDSA-N
MW364.20 g/mol
LogP4.37
Rot. Bonds5

About (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one

(1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one (PubChem CID 59104524) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one
PubChem CID59104524
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name(1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one
SMILESCC(=O)[C@@H](Oc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1C
InChIInChI=1S/C16H14BrNO4/c1-10-7-8-12(17)9-13(10)16(11(2)19)22-15-6-4-3-5-14(15)18(20)21/h3-9,16H,1-2H3/t16-/m1/s1
InChIKeyNSPUOQCIVORMDD-MRXNPFEDSA-N
XLogP4.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 54.37
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'}

Analyze (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
1-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
CID 15839962
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944269
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774
3-(5-bromo-2-nitrophenyl)pentan-2-one
CID 65342230

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one?
The IUPAC name of (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one (CID 59104524) is (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one.
What is the SMILES notation for (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one?
The canonical SMILES for (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one is CC(=O)[C@@H](Oc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1C.
What is the InChIKey of (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one?
The InChIKey is NSPUOQCIVORMDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10-7-8-12(17)9-13(10)16(11(2)19)22-15-6-4-3-5-14(15)18(20)21/h3-9,16H,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one?
(1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one has a molecular weight of 364.20 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-methylphenyl)-1-(2-nitrophenoxy)propan-2-one is sourced from PubChem (CID 59104524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).