2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid

C14H10BrNO5 — CID 107282523

IUPAC2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid
SMILESCc1c(Oc2ccc(C(=O)O)c(Br)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c1-8-12(16(19)20)3-2-4-13(8)21-9-5-6-10(14(17)18)11(15)7-9/h2-7H,1H3,(H,17,18)
InChIKeyFTQBHSBTMSGCTG-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.16
Rot. Bonds4

About 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid

2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid (PubChem CID 107282523) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid
PubChem CID107282523
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid
SMILESCc1c(Oc2ccc(C(=O)O)c(Br)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrNO5/c1-8-12(16(19)20)3-2-4-13(8)21-9-5-6-10(14(17)18)11(15)7-9/h2-7H,1H3,(H,17,18)
InChIKeyFTQBHSBTMSGCTG-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-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107016511
2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
2-bromo-4-naphthalen-1-yloxybenzoic acid
CID 107282441
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
2-bromo-4-(2-tert-butylphenoxy)benzoic acid
CID 107282419
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
CID 107282422
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
2-methyl-5-(2-methyl-3-nitrophenoxy)pyridine
CID 69456314
4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
CID 81495959

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid?
The IUPAC name of 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid (CID 107282523) is 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid is Cc1c(Oc2ccc(C(=O)O)c(Br)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid?
The InChIKey is FTQBHSBTMSGCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-8-12(16(19)20)3-2-4-13(8)21-9-5-6-10(14(17)18)11(15)7-9/h2-7H,1H3,(H,17,18).
What are the key properties of 2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid?
2-bromo-4-(2-methyl-3-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-4-(2-methyl-3-nitrophenoxy)benzoic acid is sourced from PubChem (CID 107282523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).