methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate

C18H16Br2N2O6 — CID 68820138

IUPACmethyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16Br2N2O6/c1-9(10-4-5-15(27-2)14(6-10)22(25)26)17(23)21-16-12(18(24)28-3)7-11(19)8-13(16)20/h4-9H,1-3H3,(H,21,23)
InChIKeyATHNTBSETDYTDB-UHFFFAOYSA-N
MW516.14 g/mol
LogP4.66
Rot. Bonds6

About methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate

methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate (PubChem CID 68820138) has the molecular formula C18H16Br2N2O6 and a molecular weight of 516.14 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate
PubChem CID68820138
Molecular FormulaC18H16Br2N2O6
Molecular Weight516.14 g/mol
Exact Mass513.94
IUPAC Namemethyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16Br2N2O6/c1-9(10-4-5-15(27-2)14(6-10)22(25)26)17(23)21-16-12(18(24)28-3)7-11(19)8-13(16)20/h4-9H,1-3H3,(H,21,23)
InChIKeyATHNTBSETDYTDB-UHFFFAOYSA-N
XLogP4.66
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.14
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
CID 1313519
3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 17316980
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
5-bromo-2-methoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 2994913
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
bromo-[1-(4-methoxy-3-nitrophenyl)ethyl]-triphenyl-λ5-phosphane
CID 175546043
2,6-dimethoxy-3-nitro-N-[(2,4,6-tribromophenyl)carbamoyl]benzamide
CID 2800369
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate?
The IUPAC name of methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate (CID 68820138) is methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate is COC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate?
The InChIKey is ATHNTBSETDYTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N2O6/c1-9(10-4-5-15(27-2)14(6-10)22(25)26)17(23)21-16-12(18(24)28-3)7-11(19)8-13(16)20/h4-9H,1-3H3,(H,21,23).
What are the key properties of methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate?
methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate has a molecular weight of 516.14 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-[2-(4-methoxy-3-nitrophenyl)propanoylamino]benzoate is sourced from PubChem (CID 68820138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).