1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile

C12H11NO — CID 86071681

IUPAC1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile
SMILESCOC=C1CCc2cc(C#N)ccc21
InChIInChI=1S/C12H11NO/c1-14-8-11-4-3-10-6-9(7-13)2-5-12(10)11/h2,5-6,8H,3-4H2,1H3
InChIKeySSKXPYWJBABPBX-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.49
Rot. Bonds1

About 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile

1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile (PubChem CID 86071681) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile.

Molecular Properties

Compound Name1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile
PubChem CID86071681
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile
SMILESCOC=C1CCc2cc(C#N)ccc21
InChIInChI=1S/C12H11NO/c1-14-8-11-4-3-10-6-9(7-13)2-5-12(10)11/h2,5-6,8H,3-4H2,1H3
InChIKeySSKXPYWJBABPBX-UHFFFAOYSA-N
XLogP2.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile?
The IUPAC name of 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile (CID 86071681) is 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile.
What is the SMILES notation for 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile?
The canonical SMILES for 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile is COC=C1CCc2cc(C#N)ccc21.
What is the InChIKey of 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile?
The InChIKey is SSKXPYWJBABPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-14-8-11-4-3-10-6-9(7-13)2-5-12(10)11/h2,5-6,8H,3-4H2,1H3.
What are the key properties of 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile?
1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethylidene)-2,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 86071681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).