4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one

C16H12N2O3 — CID 135415513

IUPAC4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1/C=N/Cc1ccccn1
InChIInChI=1S/C16H12N2O3/c19-15-12-6-1-2-7-14(12)21-16(20)13(15)10-17-9-11-5-3-4-8-18-11/h1-8,10,19H,9H2/b17-10+
InChIKeyAPDYKQQPDUSPQY-LICLKQGHSA-N
MW280.28 g/mol
LogP2.51
Rot. Bonds3

About 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one

4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one (PubChem CID 135415513) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one
PubChem CID135415513
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1/C=N/Cc1ccccn1
InChIInChI=1S/C16H12N2O3/c19-15-12-6-1-2-7-14(12)21-16(20)13(15)10-17-9-11-5-3-4-8-18-11/h1-8,10,19H,9H2/b17-10+
InChIKeyAPDYKQQPDUSPQY-LICLKQGHSA-N
XLogP2.51
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one (CID 135415513) is 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one is O=c1oc2ccccc2c(O)c1/C=N/Cc1ccccn1.
What is the InChIKey of 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one?
The InChIKey is APDYKQQPDUSPQY-LICLKQGHSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-15-12-6-1-2-7-14(12)21-16(20)13(15)10-17-9-11-5-3-4-8-18-11/h1-8,10,19H,9H2/b17-10+.
What are the key properties of 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one?
4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one has a molecular weight of 280.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(pyridin-2-ylmethyliminomethyl)chromen-2-one is sourced from PubChem (CID 135415513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).