4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile

C11H7NO4 — CID 54723621

IUPAC4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile
SMILESCOc1ccc2oc(=O)c(C#N)c(O)c2c1
InChIInChI=1S/C11H7NO4/c1-15-6-2-3-9-7(4-6)10(13)8(5-12)11(14)16-9/h2-4,13H,1H3
InChIKeyAEJOTPUHTTYCLZ-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.38
Rot. Bonds1

About 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile

4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile (PubChem CID 54723621) has the molecular formula C11H7NO4 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile
PubChem CID54723621
Molecular FormulaC11H7NO4
Molecular Weight217.18 g/mol
Exact Mass217.04
IUPAC Name4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile
SMILESCOc1ccc2oc(=O)c(C#N)c(O)c2c1
InChIInChI=1S/C11H7NO4/c1-15-6-2-3-9-7(4-6)10(13)8(5-12)11(14)16-9/h2-4,13H,1H3
InChIKeyAEJOTPUHTTYCLZ-UHFFFAOYSA-N
XLogP1.38
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxycoumarin
CID 54682930
3-Cyano-7-hydroxycoumarin
CID 5393173
6-hydroxy-2H-chromen-2-one
CID 99477
6-Methoxycoumarin
CID 11240776
3-Cyanocoumarin
CID 203763
3-Cyano-7-hydroxy-4-methylcoumarin
CID 5393172
6-Hydroxy-4-methyl-2-benzopyrone
CID 75409
6-methoxy-2-oxo-2H-chromene-3-carboxylic acid
CID 711717
6-Methoxy-4-methylcoumarin
CID 223821
3-[3-(4-hydroxy-2-oxo-2H-chromen-3-yl)propoxy]benzonitrile
CID 54688891
2-Oxo-2H-1-benzopyran-6-yl acetate
CID 21600238
6-methoxy-2H-chromene-3-carbonitrile
CID 42440

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile?
The IUPAC name of 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile (CID 54723621) is 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile?
The canonical SMILES for 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile is COc1ccc2oc(=O)c(C#N)c(O)c2c1.
What is the InChIKey of 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile?
The InChIKey is AEJOTPUHTTYCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4/c1-15-6-2-3-9-7(4-6)10(13)8(5-12)11(14)16-9/h2-4,13H,1H3.
What are the key properties of 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile?
4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile has a molecular weight of 217.18 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methoxy-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 54723621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).