7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid

C17H14N2O5 — CID 11723888

IUPAC7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid
SMILESNc1cc2nc(C(=O)O)cc(Cc3ccc(O)c(O)c3)c2cc1O
InChIInChI=1S/C17H14N2O5/c18-11-7-12-10(6-15(11)21)9(5-13(19-12)17(23)24)3-8-1-2-14(20)16(22)4-8/h1-2,4-7,20-22H,3,18H2,(H,23,24)
InChIKeyIUUQQZASOWMOPT-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.22
Rot. Bonds3

About 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid

7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid (PubChem CID 11723888) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid
PubChem CID11723888
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid
SMILESNc1cc2nc(C(=O)O)cc(Cc3ccc(O)c(O)c3)c2cc1O
InChIInChI=1S/C17H14N2O5/c18-11-7-12-10(6-15(11)21)9(5-13(19-12)17(23)24)3-8-1-2-14(20)16(22)4-8/h1-2,4-7,20-22H,3,18H2,(H,23,24)
InChIKeyIUUQQZASOWMOPT-UHFFFAOYSA-N
XLogP2.22
TPSA136.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid?
The IUPAC name of 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid (CID 11723888) is 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid.
What is the SMILES notation for 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid?
The canonical SMILES for 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid is Nc1cc2nc(C(=O)O)cc(Cc3ccc(O)c(O)c3)c2cc1O.
What is the InChIKey of 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid?
The InChIKey is IUUQQZASOWMOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c18-11-7-12-10(6-15(11)21)9(5-13(19-12)17(23)24)3-8-1-2-14(20)16(22)4-8/h1-2,4-7,20-22H,3,18H2,(H,23,24).
What are the key properties of 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid?
7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(3,4-dihydroxyphenyl)methyl]-6-hydroxyquinoline-2-carboxylic acid is sourced from PubChem (CID 11723888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).