2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid

C17H16N2O5 — CID 72996507

IUPAC2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid
SMILESCc1ncc(CO)c(C=CC(=O)Nc2ccccc2C(=O)O)c1O
InChIInChI=1S/C17H16N2O5/c1-10-16(22)12(11(9-20)8-18-10)6-7-15(21)19-14-5-3-2-4-13(14)17(23)24/h2-8,20,22H,9H2,1H3,(H,19,21)(H,23,24)
InChIKeyHOKGGLNJAWWSHC-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.94
Rot. Bonds5

About 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid

2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid (PubChem CID 72996507) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid
PubChem CID72996507
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid
SMILESCc1ncc(CO)c(C=CC(=O)Nc2ccccc2C(=O)O)c1O
InChIInChI=1S/C17H16N2O5/c1-10-16(22)12(11(9-20)8-18-10)6-7-15(21)19-14-5-3-2-4-13(14)17(23)24/h2-8,20,22H,9H2,1H3,(H,19,21)(H,23,24)
InChIKeyHOKGGLNJAWWSHC-UHFFFAOYSA-N
XLogP1.94
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid (CID 72996507) is 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid is Cc1ncc(CO)c(C=CC(=O)Nc2ccccc2C(=O)O)c1O.
What is the InChIKey of 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid?
The InChIKey is HOKGGLNJAWWSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-10-16(22)12(11(9-20)8-18-10)6-7-15(21)19-14-5-3-2-4-13(14)17(23)24/h2-8,20,22H,9H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid?
2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 72996507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).