methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate

C15H12BrNO5 — CID 160555576

IUPACmethyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO5/c1-9-3-5-13(11(7-9)15(18)21-2)22-14-6-4-10(16)8-12(14)17(19)20/h3-8H,1-2H3
InChIKeyKXYIERFJYPLWLK-UHFFFAOYSA-N
MW366.17 g/mol
LogP4.24
Rot. Bonds4

About methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate

methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate (PubChem CID 160555576) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
PubChem CID160555576
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Namemethyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO5/c1-9-3-5-13(11(7-9)15(18)21-2)22-14-6-4-10(16)8-12(14)17(19)20/h3-8H,1-2H3
InChIKeyKXYIERFJYPLWLK-UHFFFAOYSA-N
XLogP4.24
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 54.24
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

methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
CID 139467133
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886
5-methyl-2-(4-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 107930807

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate?
The IUPAC name of methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate (CID 160555576) is methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate?
The canonical SMILES for methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate is COC(=O)c1cc(C)ccc1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate?
The InChIKey is KXYIERFJYPLWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-9-3-5-13(11(7-9)15(18)21-2)22-14-6-4-10(16)8-12(14)17(19)20/h3-8H,1-2H3.
What are the key properties of methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate?
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate has a molecular weight of 366.17 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate is sourced from PubChem (CID 160555576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).