2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid

C14H10BrNO5 — CID 114888655

IUPAC2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1ccc([N+](=O)[O-])c(Oc2cccc(Br)c2C(=O)O)c1
InChIInChI=1S/C14H10BrNO5/c1-8-5-6-10(16(19)20)12(7-8)21-11-4-2-3-9(15)13(11)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyANBRASVOEDJLGL-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.16
Rot. Bonds4

About 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid

2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid (PubChem CID 114888655) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
PubChem CID114888655
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1ccc([N+](=O)[O-])c(Oc2cccc(Br)c2C(=O)O)c1
InChIInChI=1S/C14H10BrNO5/c1-8-5-6-10(16(19)20)12(7-8)21-11-4-2-3-9(15)13(11)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyANBRASVOEDJLGL-UHFFFAOYSA-N
XLogP4.16
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-bromophenoxy)-4-methyl-1-nitrobenzene
CID 75356396
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
2-bromo-6-(2-methyl-5-nitrophenoxy)benzoic acid
CID 114888658
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone
CID 61030529
3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
CID 80879136
3-bromo-4-(5-methyl-2-nitrophenoxy)pyridine
CID 113452203
(1R)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 78941825
(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 63374737
2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114884047
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-bromo-6-methyl-3-(5-methyl-2-nitrophenoxy)pyridine
CID 133476936

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid?
The IUPAC name of 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid (CID 114888655) is 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid is Cc1ccc([N+](=O)[O-])c(Oc2cccc(Br)c2C(=O)O)c1.
What is the InChIKey of 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid?
The InChIKey is ANBRASVOEDJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-8-5-6-10(16(19)20)12(7-8)21-11-4-2-3-9(15)13(11)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid?
2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid has a molecular weight of 352.14 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 114888655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).