2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid

C17H13N3O5 — CID 137314458

IUPAC2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2cccnc21
InChIInChI=1S/C17H13N3O5/c21-13-6-4-10(8-14(13)22)3-5-12-17(25)20(9-15(23)24)16-11(19-12)2-1-7-18-16/h1-8,21-22H,9H2,(H,23,24)/b5-3+
InChIKeyMJYVSROHHBWURT-HWKANZROSA-N
MW339.31 g/mol
LogP1.46
Rot. Bonds4

About 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid

2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid (PubChem CID 137314458) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid
PubChem CID137314458
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2cccnc21
InChIInChI=1S/C17H13N3O5/c21-13-6-4-10(8-14(13)22)3-5-12-17(25)20(9-15(23)24)16-11(19-12)2-1-7-18-16/h1-8,21-22H,9H2,(H,23,24)/b5-3+
InChIKeyMJYVSROHHBWURT-HWKANZROSA-N
XLogP1.46
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid (CID 137314458) is 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid is O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2cccnc21.
What is the InChIKey of 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid?
The InChIKey is MJYVSROHHBWURT-HWKANZROSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-13-6-4-10(8-14(13)22)3-5-12-17(25)20(9-15(23)24)16-11(19-12)2-1-7-18-16/h1-8,21-22H,9H2,(H,23,24)/b5-3+.
What are the key properties of 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid?
2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid has a molecular weight of 339.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 137314458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).