6-fluoro-4-methyl-2-oxochromene-3-carbonitrile

C11H6FNO2 — CID 2778537

IUPAC6-fluoro-4-methyl-2-oxochromene-3-carbonitrile
SMILESCc1c(C#N)c(=O)oc2ccc(F)cc12
InChIInChI=1S/C11H6FNO2/c1-6-8-4-7(12)2-3-10(8)15-11(14)9(6)5-13/h2-4H,1H3
InChIKeyPVZRETKTYNNESC-UHFFFAOYSA-N
MW203.17 g/mol
LogP2.11
Rot. Bonds

About 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile

6-fluoro-4-methyl-2-oxochromene-3-carbonitrile (PubChem CID 2778537) has the molecular formula C11H6FNO2 and a molecular weight of 203.17 g/mol. Its IUPAC name is 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-4-methyl-2-oxochromene-3-carbonitrile
PubChem CID2778537
Molecular FormulaC11H6FNO2
Molecular Weight203.17 g/mol
Exact Mass203.04
IUPAC Name6-fluoro-4-methyl-2-oxochromene-3-carbonitrile
SMILESCc1c(C#N)c(=O)oc2ccc(F)cc12
InChIInChI=1S/C11H6FNO2/c1-6-8-4-7(12)2-3-10(8)15-11(14)9(6)5-13/h2-4H,1H3
InChIKeyPVZRETKTYNNESC-UHFFFAOYSA-N
XLogP2.11
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile (CID 2778537) is 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile is Cc1c(C#N)c(=O)oc2ccc(F)cc12.
What is the InChIKey of 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile?
The InChIKey is PVZRETKTYNNESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FNO2/c1-6-8-4-7(12)2-3-10(8)15-11(14)9(6)5-13/h2-4H,1H3.
What are the key properties of 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile?
6-fluoro-4-methyl-2-oxochromene-3-carbonitrile has a molecular weight of 203.17 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 2778537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).