5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid

C15H14BrNO3 — CID 115981987

IUPAC5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
SMILESCc1cccnc1COc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C15H14BrNO3/c1-9-4-3-5-17-13(9)8-20-14-10(2)6-11(16)7-12(14)15(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyKGGAMIDCVMVIPC-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.74
Rot. Bonds4

About 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid

5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid (PubChem CID 115981987) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
PubChem CID115981987
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
SMILESCc1cccnc1COc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C15H14BrNO3/c1-9-4-3-5-17-13(9)8-20-14-10(2)6-11(16)7-12(14)15(18)19/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyKGGAMIDCVMVIPC-UHFFFAOYSA-N
XLogP3.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
2-amino-5-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 107077008
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115961948
5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115962056
4-methoxy-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 115981695
5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid
CID 112620901
5-bromo-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 114849492
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid?
The IUPAC name of 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid (CID 115981987) is 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid.
What is the SMILES notation for 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid?
The canonical SMILES for 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid is Cc1cccnc1COc1c(C)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid?
The InChIKey is KGGAMIDCVMVIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-9-4-3-5-17-13(9)8-20-14-10(2)6-11(16)7-12(14)15(18)19/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid?
5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid is sourced from PubChem (CID 115981987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).