[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

C17H14BrNO5 — CID 7382315

IUPAC[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO5/c1-10-14(4-3-5-15(10)19(22)23)17(21)24-11(2)16(20)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3/t11-/m0/s1
InChIKeyPEBMSJHKIDHJCL-NSHDSACASA-N
MW392.21 g/mol
LogP4.09
Rot. Bonds5

About [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 7382315) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID7382315
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO5/c1-10-14(4-3-5-15(10)19(22)23)17(21)24-11(2)16(20)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3/t11-/m0/s1
InChIKeyPEBMSJHKIDHJCL-NSHDSACASA-N
XLogP4.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7794882
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650754
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382319
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 8709908
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
CID 29434834

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (CID 7382315) is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is PEBMSJHKIDHJCL-NSHDSACASA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-10-14(4-3-5-15(10)19(22)23)17(21)24-11(2)16(20)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 392.21 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7382315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).