3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid

C14H10BrNO5 — CID 105405887

IUPAC3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c1-8-5-6-9(14(17)18)7-12(8)21-13-10(15)3-2-4-11(13)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyQPSZPFXVUOXBRD-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.16
Rot. Bonds4

About 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid

3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid (PubChem CID 105405887) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
PubChem CID105405887
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c1-8-5-6-9(14(17)18)7-12(8)21-13-10(15)3-2-4-11(13)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyQPSZPFXVUOXBRD-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

1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene
CID 105406109
4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
CID 83259628
4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
CID 81495959
2-bromo-6-(2-methyl-5-nitrophenoxy)benzoic acid
CID 114888658
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386
2-(2-bromo-6-nitrophenoxy)-5-chloropyridine-4-carboxylic acid
CID 114916966
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
CID 105405731
3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
CID 107078079
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
5-methyl-6-(2-methyl-3-nitrophenoxy)pyridine-3-carboxylic acid
CID 80632599

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid?
The IUPAC name of 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid (CID 105405887) is 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Oc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid?
The InChIKey is QPSZPFXVUOXBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-8-5-6-9(14(17)18)7-12(8)21-13-10(15)3-2-4-11(13)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid?
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic 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 3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid is sourced from PubChem (CID 105405887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).