2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid

C14H11N3O3 — CID 104673209

IUPAC2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid
SMILESCc1cc(-c2nc3c(C(=O)O)cccc3o2)c(C)nn1
InChIInChI=1S/C14H11N3O3/c1-7-6-10(8(2)17-16-7)13-15-12-9(14(18)19)4-3-5-11(12)20-13/h3-6H,1-2H3,(H,18,19)
InChIKeyMACJLNRCBBKKGL-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.60
Rot. Bonds2

About 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid

2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 104673209) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID104673209
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid
SMILESCc1cc(-c2nc3c(C(=O)O)cccc3o2)c(C)nn1
InChIInChI=1S/C14H11N3O3/c1-7-6-10(8(2)17-16-7)13-15-12-9(14(18)19)4-3-5-11(12)20-13/h3-6H,1-2H3,(H,18,19)
InChIKeyMACJLNRCBBKKGL-UHFFFAOYSA-N
XLogP2.60
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81479496
2-(2-bromo-5-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345820
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 82890846
2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345978
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid
CID 114021961
2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345889
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 81345740
2-(3-fluoro-4-pyridinyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346439
2-(4-methylphenyl)-1,3-benzoxazole-4-carboxamide
CID 66620652
2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
CID 81357922

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid (CID 104673209) is 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid is Cc1cc(-c2nc3c(C(=O)O)cccc3o2)c(C)nn1.
What is the InChIKey of 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is MACJLNRCBBKKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-7-6-10(8(2)17-16-7)13-15-12-9(14(18)19)4-3-5-11(12)20-13/h3-6H,1-2H3,(H,18,19).
What are the key properties of 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid?
2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 104673209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).