2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid

C14H12BrNO3 — CID 175402929

IUPAC2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid
SMILESCN(c1ccc(Br)cc1)c1ccc(O)cc1C(=O)O
InChIInChI=1S/C14H12BrNO3/c1-16(10-4-2-9(15)3-5-10)13-7-6-11(17)8-12(13)14(18)19/h2-8,17H,1H3,(H,18,19)
InChIKeyDEDCBSWQDVMGGC-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.62
Rot. Bonds3

About 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid

2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid (PubChem CID 175402929) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid
PubChem CID175402929
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid
SMILESCN(c1ccc(Br)cc1)c1ccc(O)cc1C(=O)O
InChIInChI=1S/C14H12BrNO3/c1-16(10-4-2-9(15)3-5-10)13-7-6-11(17)8-12(13)14(18)19/h2-8,17H,1H3,(H,18,19)
InChIKeyDEDCBSWQDVMGGC-UHFFFAOYSA-N
XLogP3.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid
CID 114895690
5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
CID 114895693
4-(4-bromo-N,2-dimethylanilino)benzoic acid
CID 117029334
5-hydroxy-2-[(2-hydroxynaphthalen-1-yl)-methylamino]benzoic acid
CID 172839024
5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
CID 114895602
2-hydroperoxy-5-hydroxybenzoic acid
CID 19099205
2,5-dihydroxybenzoic acid;methanol
CID 174970806
2-(4-fluoro-N-methylanilino)-4-methoxybenzoic acid
CID 81304312
4-hydroxyphthalic acid;hydrate
CID 171991193
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 114895625
4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
CID 107935659
4-bromophenol;propan-2-one
CID 159519673

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid?
The IUPAC name of 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid (CID 175402929) is 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid.
What is the SMILES notation for 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid?
The canonical SMILES for 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid is CN(c1ccc(Br)cc1)c1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid?
The InChIKey is DEDCBSWQDVMGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-16(10-4-2-9(15)3-5-10)13-7-6-11(17)8-12(13)14(18)19/h2-8,17H,1H3,(H,18,19).
What are the key properties of 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid?
2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylanilino)-5-hydroxybenzoic acid is sourced from PubChem (CID 175402929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).