methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate

C15H9BrN2O5 — CID 139467133

IUPACmethyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1cc(Br)ccc1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9BrN2O5/c1-22-15(19)11-7-10(16)3-5-13(11)23-14-4-2-9(8-17)6-12(14)18(20)21/h2-7H,1H3
InChIKeyZNXZXHSKIWOCKJ-UHFFFAOYSA-N
MW377.15 g/mol
LogP3.81
Rot. Bonds4

About methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate

methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate (PubChem CID 139467133) has the molecular formula C15H9BrN2O5 and a molecular weight of 377.15 g/mol. Its IUPAC name is methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
PubChem CID139467133
Molecular FormulaC15H9BrN2O5
Molecular Weight377.15 g/mol
Exact Mass375.97
IUPAC Namemethyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1cc(Br)ccc1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9BrN2O5/c1-22-15(19)11-7-10(16)3-5-13(11)23-14-4-2-9(8-17)6-12(14)18(20)21/h2-7H,1H3
InChIKeyZNXZXHSKIWOCKJ-UHFFFAOYSA-N
XLogP3.81
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 53.81
H-Bond Donors ≤ 50
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 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
CID 51106331
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
CID 133376887

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate?
The IUPAC name of methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate (CID 139467133) is methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate?
The canonical SMILES for methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate is COC(=O)c1cc(Br)ccc1Oc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate?
The InChIKey is ZNXZXHSKIWOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O5/c1-22-15(19)11-7-10(16)3-5-13(11)23-14-4-2-9(8-17)6-12(14)18(20)21/h2-7H,1H3.
What are the key properties of methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate?
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate has a molecular weight of 377.15 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate is sourced from PubChem (CID 139467133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).