2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid

C14H10BrCl2NO2 — CID 107791139

IUPAC2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(Br)c(Cl)c2Cl)c(C(=O)O)c1
InChIInChI=1S/C14H10BrCl2NO2/c1-7-2-4-10(8(6-7)14(19)20)18-11-5-3-9(15)12(16)13(11)17/h2-6,18H,1H3,(H,19,20)
InChIKeyHOECKWOMSNCCDT-UHFFFAOYSA-N
MW375.05 g/mol
LogP5.51
Rot. Bonds3

About 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid

2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid (PubChem CID 107791139) has the molecular formula C14H10BrCl2NO2 and a molecular weight of 375.05 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
PubChem CID107791139
Molecular FormulaC14H10BrCl2NO2
Molecular Weight375.05 g/mol
Exact Mass372.93
IUPAC Name2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(Br)c(Cl)c2Cl)c(C(=O)O)c1
InChIInChI=1S/C14H10BrCl2NO2/c1-7-2-4-10(8(6-7)14(19)20)18-11-5-3-9(15)12(16)13(11)17/h2-6,18H,1H3,(H,19,20)
InChIKeyHOECKWOMSNCCDT-UHFFFAOYSA-N
XLogP5.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.05
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661
2-(4-bromo-2-ethylanilino)-5-methylbenzoic acid
CID 81292658
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
2-[(5-chlorofuran-2-carbonyl)amino]-5-methylbenzoic acid
CID 28791203
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
CID 104724463
2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid
CID 107791147
3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid
CID 107792961

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid?
The IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid (CID 107791139) is 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid?
The canonical SMILES for 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid is Cc1ccc(Nc2ccc(Br)c(Cl)c2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid?
The InChIKey is HOECKWOMSNCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO2/c1-7-2-4-10(8(6-7)14(19)20)18-11-5-3-9(15)12(16)13(11)17/h2-6,18H,1H3,(H,19,20).
What are the key properties of 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid?
2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid has a molecular weight of 375.05 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid is sourced from PubChem (CID 107791139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).