2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile

C13H11NO2 — CID 14517982

IUPAC2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile
SMILESC=C1C(=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C13H11NO2/c1-8-12(15)10-6-9(7-14)4-5-11(10)16-13(8,2)3/h4-6H,1H2,2-3H3
InChIKeyOBIQNEPESLMSIX-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.47
Rot. Bonds

About 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile

2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile (PubChem CID 14517982) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile
PubChem CID14517982
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile
SMILESC=C1C(=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C13H11NO2/c1-8-12(15)10-6-9(7-14)4-5-11(10)16-13(8,2)3/h4-6H,1H2,2-3H3
InChIKeyOBIQNEPESLMSIX-UHFFFAOYSA-N
XLogP2.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile (CID 14517982) is 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile is C=C1C(=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile?
The InChIKey is OBIQNEPESLMSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-8-12(15)10-6-9(7-14)4-5-11(10)16-13(8,2)3/h4-6H,1H2,2-3H3.
What are the key properties of 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile?
2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile is sourced from PubChem (CID 14517982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).