4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid

C15H13N3O3 — CID 107672819

IUPAC4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1nnc(C)c(C)c1C#N
InChIInChI=1S/C15H13N3O3/c1-8-6-11(15(19)20)4-5-13(8)21-14-12(7-16)9(2)10(3)17-18-14/h4-6H,1-3H3,(H,19,20)
InChIKeyAWPIDUVQUHQJHK-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.76
Rot. Bonds3

About 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid

4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid (PubChem CID 107672819) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
PubChem CID107672819
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1nnc(C)c(C)c1C#N
InChIInChI=1S/C15H13N3O3/c1-8-6-11(15(19)20)4-5-13(8)21-14-12(7-16)9(2)10(3)17-18-14/h4-6H,1-3H3,(H,19,20)
InChIKeyAWPIDUVQUHQJHK-UHFFFAOYSA-N
XLogP2.76
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672761
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672883
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653
3-(3,4-dimethylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 60725799
3-(2-tert-butylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097659
4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid
CID 80512673
3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 65430168
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
CID 107672815

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid?
The IUPAC name of 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid (CID 107672819) is 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid?
The canonical SMILES for 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1nnc(C)c(C)c1C#N.
What is the InChIKey of 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid?
The InChIKey is AWPIDUVQUHQJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-8-6-11(15(19)20)4-5-13(8)21-14-12(7-16)9(2)10(3)17-18-14/h4-6H,1-3H3,(H,19,20).
What are the key properties of 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid?
4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid is sourced from PubChem (CID 107672819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).