4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one

C16H12N2O3 — CID 135415446

IUPAC4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
SMILESCc1cccc(/N=C/c2c(O)c3ccccc3oc2=O)n1
InChIInChI=1S/C16H12N2O3/c1-10-5-4-8-14(18-10)17-9-12-15(19)11-6-2-3-7-13(11)21-16(12)20/h2-9,19H,1H3/b17-9+
InChIKeyQMSCJHUAEDPMTP-RQZCQDPDSA-N
MW280.28 g/mol
LogP2.95
Rot. Bonds2

About 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one

4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one (PubChem CID 135415446) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
PubChem CID135415446
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
SMILESCc1cccc(/N=C/c2c(O)c3ccccc3oc2=O)n1
InChIInChI=1S/C16H12N2O3/c1-10-5-4-8-14(18-10)17-9-12-15(19)11-6-2-3-7-13(11)21-16(12)20/h2-9,19H,1H3/b17-9+
InChIKeyQMSCJHUAEDPMTP-RQZCQDPDSA-N
XLogP2.95
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.95
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-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one (CID 135415446) is 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one is Cc1cccc(/N=C/c2c(O)c3ccccc3oc2=O)n1.
What is the InChIKey of 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one?
The InChIKey is QMSCJHUAEDPMTP-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-5-4-8-14(18-10)17-9-12-15(19)11-6-2-3-7-13(11)21-16(12)20/h2-9,19H,1H3/b17-9+.
What are the key properties of 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one?
4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one has a molecular weight of 280.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one is sourced from PubChem (CID 135415446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).