2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid

C15H11BrN2O7 — CID 141447544

IUPAC2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid
SMILESCc1cc(C)cc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2Br)c1
InChIInChI=1S/C15H11BrN2O7/c1-7-3-8(2)5-9(4-7)25-14-11(18(23)24)6-10(17(21)22)12(13(14)16)15(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeyPJSMVHHHJDRZRS-UHFFFAOYSA-N
MW411.16 g/mol
LogP4.37
Rot. Bonds5

About 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid

2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid (PubChem CID 141447544) has the molecular formula C15H11BrN2O7 and a molecular weight of 411.16 g/mol. Its IUPAC name is 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid.

Molecular Properties

Compound Name2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid
PubChem CID141447544
Molecular FormulaC15H11BrN2O7
Molecular Weight411.16 g/mol
Exact Mass409.97
IUPAC Name2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid
SMILESCc1cc(C)cc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2Br)c1
InChIInChI=1S/C15H11BrN2O7/c1-7-3-8(2)5-9(4-7)25-14-11(18(23)24)6-10(17(21)22)12(13(14)16)15(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeyPJSMVHHHJDRZRS-UHFFFAOYSA-N
XLogP4.37
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 54.37
H-Bond Donors ≤ 51
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

2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504
5-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carboxylic acid
CID 115491121
1-[4-(3,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529805
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
2,4,6-trinitrobenzoic acid
CID 8518
2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
CID 114888655
4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid?
The IUPAC name of 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid (CID 141447544) is 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid.
What is the SMILES notation for 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid?
The canonical SMILES for 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid is Cc1cc(C)cc(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2Br)c1.
What is the InChIKey of 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid?
The InChIKey is PJSMVHHHJDRZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O7/c1-7-3-8(2)5-9(4-7)25-14-11(18(23)24)6-10(17(21)22)12(13(14)16)15(19)20/h3-6H,1-2H3,(H,19,20).
What are the key properties of 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid?
2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid has a molecular weight of 411.16 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid is sourced from PubChem (CID 141447544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).