2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid

C14H13BrN2O4 — CID 104800203

IUPAC2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCc1cncc(Br)c1
InChIInChI=1S/C14H13BrN2O4/c1-20-12-4-11(16)10(14(18)19)3-13(12)21-7-8-2-9(15)6-17-5-8/h2-6H,7,16H2,1H3,(H,18,19)
InChIKeyKTSODBPKSPBTDS-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.71
Rot. Bonds5

About 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid

2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid (PubChem CID 104800203) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid
PubChem CID104800203
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCc1cncc(Br)c1
InChIInChI=1S/C14H13BrN2O4/c1-20-12-4-11(16)10(14(18)19)3-13(12)21-7-8-2-9(15)6-17-5-8/h2-6H,7,16H2,1H3,(H,18,19)
InChIKeyKTSODBPKSPBTDS-UHFFFAOYSA-N
XLogP2.71
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
CID 104795963
(5-bromo-3-pyridinyl)methyl 4-amino-3-methoxybenzoate
CID 104808534
3-bromo-5-[(2-methoxyphenoxy)methyl]pyridine
CID 115580496
2-[4-[(5-bromo-3-pyridinyl)methoxy]-3-methoxyphenyl]ethanamine
CID 104807611
(1R)-1-[4-[(5-bromo-3-pyridinyl)methoxy]-3-methoxyphenyl]ethanol
CID 104798690
5-[(5-bromo-3-pyridinyl)methoxy]pyridine-3-carboxylic acid
CID 104795977
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
2-amino-5-[(2-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 43380062
(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 104799304
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid?
The IUPAC name of 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid (CID 104800203) is 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid?
The canonical SMILES for 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid is COc1cc(N)c(C(=O)O)cc1OCc1cncc(Br)c1.
What is the InChIKey of 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid?
The InChIKey is KTSODBPKSPBTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-20-12-4-11(16)10(14(18)19)3-13(12)21-7-8-2-9(15)6-17-5-8/h2-6H,7,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid?
2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid has a molecular weight of 353.17 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 104800203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).