3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid

C11H10N2O6 — CID 156872796

IUPAC3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid
SMILESCc1cc2cc(C(=O)O)cc(OC(O)(O)O)c2nn1
InChIInChI=1S/C11H10N2O6/c1-5-2-6-3-7(10(14)15)4-8(9(6)13-12-5)19-11(16,17)18/h2-4,16-18H,1H3,(H,14,15)
InChIKeyFGIFQQWVNFRTNB-UHFFFAOYSA-N
MW266.21 g/mol
LogP-0.40
Rot. Bonds3

About 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid

3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid (PubChem CID 156872796) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid
PubChem CID156872796
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid
SMILESCc1cc2cc(C(=O)O)cc(OC(O)(O)O)c2nn1
InChIInChI=1S/C11H10N2O6/c1-5-2-6-3-7(10(14)15)4-8(9(6)13-12-5)19-11(16,17)18/h2-4,16-18H,1H3,(H,14,15)
InChIKeyFGIFQQWVNFRTNB-UHFFFAOYSA-N
XLogP-0.40
TPSA133.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid?
The IUPAC name of 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid (CID 156872796) is 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid.
What is the SMILES notation for 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid?
The canonical SMILES for 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid is Cc1cc2cc(C(=O)O)cc(OC(O)(O)O)c2nn1.
What is the InChIKey of 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid?
The InChIKey is FGIFQQWVNFRTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6/c1-5-2-6-3-7(10(14)15)4-8(9(6)13-12-5)19-11(16,17)18/h2-4,16-18H,1H3,(H,14,15).
What are the key properties of 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid?
3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid has a molecular weight of 266.21 g/mol, XLogP of -0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(trihydroxymethoxy)cinnoline-6-carboxylic acid is sourced from PubChem (CID 156872796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).