6-methyl-4-oxochromene-3-carbonitrile

C11H7NO2 — CID 688705

IUPAC6-methyl-4-oxochromene-3-carbonitrile
SMILESCc1ccc2occ(C#N)c(=O)c2c1
InChIInChI=1S/C11H7NO2/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-4,6H,1H3
InChIKeyFNRLRLMPBIRUSQ-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.97
Rot. Bonds

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

6-methyl-4-oxochromene-3-carbonitrile (PubChem CID 688705) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 6-methyl-4-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-oxochromene-3-carbonitrile
PubChem CID688705
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name6-methyl-4-oxochromene-3-carbonitrile
SMILESCc1ccc2occ(C#N)c(=O)c2c1
InChIInChI=1S/C11H7NO2/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-4,6H,1H3
InChIKeyFNRLRLMPBIRUSQ-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

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Related Compounds

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4-Oxo-4H-chromene-3-carbonitrile
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4'-O-Methylisoflavone
CID 439901
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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxochromene-3-carbonitrile?
The IUPAC name of 6-methyl-4-oxochromene-3-carbonitrile (CID 688705) is 6-methyl-4-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-oxochromene-3-carbonitrile?
The canonical SMILES for 6-methyl-4-oxochromene-3-carbonitrile is Cc1ccc2occ(C#N)c(=O)c2c1.
What is the InChIKey of 6-methyl-4-oxochromene-3-carbonitrile?
The InChIKey is FNRLRLMPBIRUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c1-7-2-3-10-9(4-7)11(13)8(5-12)6-14-10/h2-4,6H,1H3.
What are the key properties of 6-methyl-4-oxochromene-3-carbonitrile?
6-methyl-4-oxochromene-3-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-4-oxochromene-3-carbonitrile is sourced from PubChem (CID 688705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).