1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate

C46H40Br3N5O13 — CID 159372580

IUPAC1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate
SMILESCC(=O)c1ccccc1Br.COC(=O)C(=O)CC(=O)c1ccccc1Br.COC(=O)C(=O)OC.COC(=O)c1cc(-c2ccccc2Br)n[nH]1.[C-]#[N+]c1ccccc1-c1cc(C(=O)OC)[nH]n1
InChIInChI=1S/C12H9N3O2.C11H9BrN2O2.C11H9BrO4.C8H7BrO.C4H6O4/c1-13-9-6-4-3-5-8(9)10-7-11(15-14-10)12(16)17-2;1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12;1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12;1-6(10)7-4-2-3-5-8(7)9;1-7-3(5)4(6)8-2/h3-7H,2H3,(H,14,15);2-6H,1H3,(H,13,14);2-5H,6H2,1H3;2-5H,1H3;1-2H3
InChIKeyLJXRNHUNFFGBQF-UHFFFAOYSA-N
MW1110.56 g/mol
LogP8.79
Rot. Bonds9

About 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate

1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 159372580) has the molecular formula C46H40Br3N5O13 and a molecular weight of 1110.56 g/mol. Its IUPAC name is 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate
PubChem CID159372580
Molecular FormulaC46H40Br3N5O13
Molecular Weight1110.56 g/mol
Exact Mass1107.02
IUPAC Name1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate
SMILESCC(=O)c1ccccc1Br.COC(=O)C(=O)CC(=O)c1ccccc1Br.COC(=O)C(=O)OC.COC(=O)c1cc(-c2ccccc2Br)n[nH]1.[C-]#[N+]c1ccccc1-c1cc(C(=O)OC)[nH]n1
InChIInChI=1S/C12H9N3O2.C11H9BrN2O2.C11H9BrO4.C8H7BrO.C4H6O4/c1-13-9-6-4-3-5-8(9)10-7-11(15-14-10)12(16)17-2;1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12;1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12;1-6(10)7-4-2-3-5-8(7)9;1-7-3(5)4(6)8-2/h3-7H,2H3,(H,14,15);2-6H,1H3,(H,13,14);2-5H,6H2,1H3;2-5H,1H3;1-2H3
InChIKeyLJXRNHUNFFGBQF-UHFFFAOYSA-N
XLogP8.79
TPSA244.43 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.56
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate (CID 159372580) is 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate is CC(=O)c1ccccc1Br.COC(=O)C(=O)CC(=O)c1ccccc1Br.COC(=O)C(=O)OC.COC(=O)c1cc(-c2ccccc2Br)n[nH]1.[C-]#[N+]c1ccccc1-c1cc(C(=O)OC)[nH]n1.
What is the InChIKey of 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is LJXRNHUNFFGBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2.C11H9BrN2O2.C11H9BrO4.C8H7BrO.C4H6O4/c1-13-9-6-4-3-5-8(9)10-7-11(15-14-10)12(16)17-2;1-16-11(15)10-6-9(13-14-10)7-4-2-3-5-8(7)12;1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12;1-6(10)7-4-2-3-5-8(7)9;1-7-3(5)4(6)8-2/h3-7H,2H3,(H,14,15);2-6H,1H3,(H,13,14);2-5H,6H2,1H3;2-5H,1H3;1-2H3.
What are the key properties of 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate?
1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 1110.56 g/mol, XLogP of 8.79, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)ethanone;dimethyl oxalate;methyl 4-(2-bromophenyl)-2,4-dioxobutanoate;methyl 3-(2-bromophenyl)-1H-pyrazole-5-carboxylate;methyl 3-(2-isocyanophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 159372580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).