[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate

C15H13BrN2O6S — CID 46621235

IUPAC[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(Br)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13BrN2O6S/c1-8(24-15(20)12-5-6-13(16)25-12)14(19)17-10-4-3-9(23-2)7-11(10)18(21)22/h3-8H,1-2H3,(H,17,19)
InChIKeyHSBCISZJKOYBHJ-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.61
Rot. Bonds6

About [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate (PubChem CID 46621235) has the molecular formula C15H13BrN2O6S and a molecular weight of 429.25 g/mol. Its IUPAC name is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate
PubChem CID46621235
Molecular FormulaC15H13BrN2O6S
Molecular Weight429.25 g/mol
Exact Mass427.97
IUPAC Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(Br)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13BrN2O6S/c1-8(24-15(20)12-5-6-13(16)25-12)14(19)17-10-4-3-9(23-2)7-11(10)18(21)22/h3-8H,1-2H3,(H,17,19)
InChIKeyHSBCISZJKOYBHJ-UHFFFAOYSA-N
XLogP3.61
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
(2R)-2-(3-bromophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 7090808
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570792
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540067
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954397
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416792
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061839
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
(2R)-2-(2-bromo-4-fluorophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 8728702

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate?
The IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate (CID 46621235) is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate.
What is the SMILES notation for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate?
The canonical SMILES for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc(Br)s2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate?
The InChIKey is HSBCISZJKOYBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O6S/c1-8(24-15(20)12-5-6-13(16)25-12)14(19)17-10-4-3-9(23-2)7-11(10)18(21)22/h3-8H,1-2H3,(H,17,19).
What are the key properties of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate?
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate has a molecular weight of 429.25 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 46621235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).