methyl 5-bromo-2-(2-nitrophenoxy)benzoate

C14H10BrNO5 — CID 58522499

IUPACmethyl 5-bromo-2-(2-nitrophenoxy)benzoate
SMILESCOC(=O)c1cc(Br)ccc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c1-20-14(17)10-8-9(15)6-7-12(10)21-13-5-3-2-4-11(13)16(18)19/h2-8H,1H3
InChIKeyZWRZZUFHYNHNSH-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.94
Rot. Bonds4

About methyl 5-bromo-2-(2-nitrophenoxy)benzoate

methyl 5-bromo-2-(2-nitrophenoxy)benzoate (PubChem CID 58522499) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is methyl 5-bromo-2-(2-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(2-nitrophenoxy)benzoate
PubChem CID58522499
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Namemethyl 5-bromo-2-(2-nitrophenoxy)benzoate
SMILESCOC(=O)c1cc(Br)ccc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c1-20-14(17)10-8-9(15)6-7-12(10)21-13-5-3-2-4-11(13)16(18)19/h2-8H,1H3
InChIKeyZWRZZUFHYNHNSH-UHFFFAOYSA-N
XLogP3.94
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.94
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 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
CID 139467133
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate
CID 59783791
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
methyl 2-(4-bromo-2-fluorophenoxy)benzoate
CID 90285144
4-bromo-1-fluoro-2-(2-nitrophenoxy)benzene
CID 114673157
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
2-(2-nitrophenoxy)benzoic acid
CID 19922477
methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate
CID 15057050

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(2-nitrophenoxy)benzoate?
The IUPAC name of methyl 5-bromo-2-(2-nitrophenoxy)benzoate (CID 58522499) is methyl 5-bromo-2-(2-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(2-nitrophenoxy)benzoate?
The canonical SMILES for methyl 5-bromo-2-(2-nitrophenoxy)benzoate is COC(=O)c1cc(Br)ccc1Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-bromo-2-(2-nitrophenoxy)benzoate?
The InChIKey is ZWRZZUFHYNHNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-20-14(17)10-8-9(15)6-7-12(10)21-13-5-3-2-4-11(13)16(18)19/h2-8H,1H3.
What are the key properties of methyl 5-bromo-2-(2-nitrophenoxy)benzoate?
methyl 5-bromo-2-(2-nitrophenoxy)benzoate has a molecular weight of 352.14 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(2-nitrophenoxy)benzoate is sourced from PubChem (CID 58522499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).