6-methyl-2-oxochromene-4-carbonitrile

C11H7NO2 — CID 12820495

IUPAC6-methyl-2-oxochromene-4-carbonitrile
SMILESCc1ccc2oc(=O)cc(C#N)c2c1
InChIInChI=1S/C11H7NO2/c1-7-2-3-10-9(4-7)8(6-12)5-11(13)14-10/h2-5H,1H3
InChIKeyIILMOLBPCIJKNF-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.97
Rot. Bonds

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

6-methyl-2-oxochromene-4-carbonitrile (PubChem CID 12820495) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 6-methyl-2-oxochromene-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-oxochromene-4-carbonitrile
PubChem CID12820495
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name6-methyl-2-oxochromene-4-carbonitrile
SMILESCc1ccc2oc(=O)cc(C#N)c2c1
InChIInChI=1S/C11H7NO2/c1-7-2-3-10-9(4-7)8(6-12)5-11(13)14-10/h2-5H,1H3
InChIKeyIILMOLBPCIJKNF-UHFFFAOYSA-N
XLogP1.97
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-(2-phenylethynyl)chromen-2-one
CID 102263327
5-methyl-1-benzofuran-3-carbonitrile
CID 82651994
4,6-dimethylchromen-2-one;molecular hydrogen
CID 143310046
8-methyldibenzofuran-2-carbonitrile
CID 118232593
3-hydroxy-5-methyl-1-benzofuran-2-carbonitrile
CID 13282141
4-butyl-6-methylchromen-2-one;formonitrile
CID 6613363
4-butyl-6-methylchromen-2-one
CID 6613364
6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile
CID 101421663
6-methyl-3-(6-methyl-2-oxochromen-4-yl)chromen-2-one
CID 139087005
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 155813506
7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile
CID 84659509

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxochromene-4-carbonitrile?
The IUPAC name of 6-methyl-2-oxochromene-4-carbonitrile (CID 12820495) is 6-methyl-2-oxochromene-4-carbonitrile.
What is the SMILES notation for 6-methyl-2-oxochromene-4-carbonitrile?
The canonical SMILES for 6-methyl-2-oxochromene-4-carbonitrile is Cc1ccc2oc(=O)cc(C#N)c2c1.
What is the InChIKey of 6-methyl-2-oxochromene-4-carbonitrile?
The InChIKey is IILMOLBPCIJKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c1-7-2-3-10-9(4-7)8(6-12)5-11(13)14-10/h2-5H,1H3.
What are the key properties of 6-methyl-2-oxochromene-4-carbonitrile?
6-methyl-2-oxochromene-4-carbonitrile has a molecular weight of 185.18 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxochromene-4-carbonitrile is sourced from PubChem (CID 12820495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).