4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid

C14H10BrNO5 — CID 103009681

IUPAC4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H10BrNO5/c1-8-6-9(14(17)18)2-5-12(8)21-13-7-10(16(19)20)3-4-11(13)15/h2-7H,1H3,(H,17,18)
InChIKeyIDIZTKFSQROQQB-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.16
Rot. Bonds4

About 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid

4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid (PubChem CID 103009681) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid
PubChem CID103009681
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H10BrNO5/c1-8-6-9(14(17)18)2-5-12(8)21-13-7-10(16(19)20)3-4-11(13)15/h2-7H,1H3,(H,17,18)
InChIKeyIDIZTKFSQROQQB-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-bromo-5-nitrophenoxy)pyridine-4-carboxylic acid
CID 103009656
2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid
CID 103010752
2-bromo-6-(2-methyl-5-nitrophenoxy)benzoic acid
CID 114888658
3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103009549
5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid
CID 103012898
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
5-bromo-2-(2-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103011961
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
(1S)-1-[3-bromo-4-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010564
[2-(4-bromo-2-methylphenoxy)-5-nitrophenyl]methanol
CID 63216881

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid (CID 103009681) is 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid?
The InChIKey is IDIZTKFSQROQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-8-6-9(14(17)18)2-5-12(8)21-13-7-10(16(19)20)3-4-11(13)15/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid?
4-(2-bromo-5-nitrophenoxy)-3-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 4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid is sourced from PubChem (CID 103009681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).