[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate

C16H12Br2N2O7 — CID 23793743

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12Br2N2O7/c1-26-9-2-3-12(13(6-9)20(24)25)19-14(21)7-27-16(23)10-4-8(17)5-11(18)15(10)22/h2-6,22H,7H2,1H3,(H,19,21)
InChIKeyMNVFTJFNKLNAIH-UHFFFAOYSA-N
MW504.09 g/mol
LogP3.63
Rot. Bonds6

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate (PubChem CID 23793743) has the molecular formula C16H12Br2N2O7 and a molecular weight of 504.09 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
PubChem CID23793743
Molecular FormulaC16H12Br2N2O7
Molecular Weight504.09 g/mol
Exact Mass501.90
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12Br2N2O7/c1-26-9-2-3-12(13(6-9)20(24)25)19-14(21)7-27-16(23)10-4-8(17)5-11(18)15(10)22/h2-6,22H,7H2,1H3,(H,19,21)
InChIKeyMNVFTJFNKLNAIH-UHFFFAOYSA-N
XLogP3.63
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.09
LogP ≤ 53.63
H-Bond Donors ≤ 52
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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23761427
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671882
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540072
2-(2-bromo-4-chlorophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19202489
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate (CID 23793743) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate is COc1ccc(NC(=O)COC(=O)c2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
The InChIKey is MNVFTJFNKLNAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O7/c1-26-9-2-3-12(13(6-9)20(24)25)19-14(21)7-27-16(23)10-4-8(17)5-11(18)15(10)22/h2-6,22H,7H2,1H3,(H,19,21).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate has a molecular weight of 504.09 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate is sourced from PubChem (CID 23793743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).