5,7-dimethyl-4-oxochromene-3-carbonitrile

C12H9NO2 — CID 2726354

IUPAC5,7-dimethyl-4-oxochromene-3-carbonitrile
SMILESCc1cc(C)c2c(=O)c(C#N)coc2c1
InChIInChI=1S/C12H9NO2/c1-7-3-8(2)11-10(4-7)15-6-9(5-13)12(11)14/h3-4,6H,1-2H3
InChIKeyLPEUXRYREGGGPX-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.28
Rot. Bonds

About 5,7-dimethyl-4-oxochromene-3-carbonitrile

5,7-dimethyl-4-oxochromene-3-carbonitrile (PubChem CID 2726354) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5,7-dimethyl-4-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name5,7-dimethyl-4-oxochromene-3-carbonitrile
PubChem CID2726354
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name5,7-dimethyl-4-oxochromene-3-carbonitrile
SMILESCc1cc(C)c2c(=O)c(C#N)coc2c1
InChIInChI=1S/C12H9NO2/c1-7-3-8(2)11-10(4-7)15-6-9(5-13)12(11)14/h3-4,6H,1-2H3
InChIKeyLPEUXRYREGGGPX-UHFFFAOYSA-N
XLogP2.28
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-oxochromene-3-carbonitrile?
The IUPAC name of 5,7-dimethyl-4-oxochromene-3-carbonitrile (CID 2726354) is 5,7-dimethyl-4-oxochromene-3-carbonitrile.
What is the SMILES notation for 5,7-dimethyl-4-oxochromene-3-carbonitrile?
The canonical SMILES for 5,7-dimethyl-4-oxochromene-3-carbonitrile is Cc1cc(C)c2c(=O)c(C#N)coc2c1.
What is the InChIKey of 5,7-dimethyl-4-oxochromene-3-carbonitrile?
The InChIKey is LPEUXRYREGGGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-7-3-8(2)11-10(4-7)15-6-9(5-13)12(11)14/h3-4,6H,1-2H3.
What are the key properties of 5,7-dimethyl-4-oxochromene-3-carbonitrile?
5,7-dimethyl-4-oxochromene-3-carbonitrile has a molecular weight of 199.21 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-oxochromene-3-carbonitrile is sourced from PubChem (CID 2726354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).