4-cinnolin-4-yloxy-3-methylbenzoic acid

C16H12N2O3 — CID 107672871

IUPAC4-cinnolin-4-yloxy-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cnnc2ccccc12
InChIInChI=1S/C16H12N2O3/c1-10-8-11(16(19)20)6-7-14(10)21-15-9-17-18-13-5-3-2-4-12(13)15/h2-9H,1H3,(H,19,20)
InChIKeyMZKZZEWMZOOGBI-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.43
Rot. Bonds3

About 4-cinnolin-4-yloxy-3-methylbenzoic acid

4-cinnolin-4-yloxy-3-methylbenzoic acid (PubChem CID 107672871) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-cinnolin-4-yloxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-cinnolin-4-yloxy-3-methylbenzoic acid
PubChem CID107672871
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-cinnolin-4-yloxy-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cnnc2ccccc12
InChIInChI=1S/C16H12N2O3/c1-10-8-11(16(19)20)6-7-14(10)21-15-9-17-18-13-5-3-2-4-12(13)15/h2-9H,1H3,(H,19,20)
InChIKeyMZKZZEWMZOOGBI-UHFFFAOYSA-N
XLogP3.43
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-phthalazin-1-yloxybenzoic acid
CID 107672852
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
3-methyl-4-quinoxalin-2-yloxybenzoic acid
CID 107672759
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
4-cinnolin-4-yloxy-2-fluorobenzoic acid
CID 107677502
4-(2-acetamidophenoxy)-3-methylbenzoic acid
CID 62120796
4-(2-bromo-4-methoxyphenoxy)cinnoline
CID 104707553
3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
CID 107672815
3-chloro-4-phthalazin-1-yloxybenzoic acid
CID 61396381
4-(4-bromo-2-propan-2-ylphenoxy)cinnoline
CID 115402133
4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672787
4-[(5-fluoro-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672839

Frequently Asked Questions

What is the IUPAC name of 4-cinnolin-4-yloxy-3-methylbenzoic acid?
The IUPAC name of 4-cinnolin-4-yloxy-3-methylbenzoic acid (CID 107672871) is 4-cinnolin-4-yloxy-3-methylbenzoic acid.
What is the SMILES notation for 4-cinnolin-4-yloxy-3-methylbenzoic acid?
The canonical SMILES for 4-cinnolin-4-yloxy-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1cnnc2ccccc12.
What is the InChIKey of 4-cinnolin-4-yloxy-3-methylbenzoic acid?
The InChIKey is MZKZZEWMZOOGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-8-11(16(19)20)6-7-14(10)21-15-9-17-18-13-5-3-2-4-12(13)15/h2-9H,1H3,(H,19,20).
What are the key properties of 4-cinnolin-4-yloxy-3-methylbenzoic acid?
4-cinnolin-4-yloxy-3-methylbenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cinnolin-4-yloxy-3-methylbenzoic acid is sourced from PubChem (CID 107672871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).