2-ethylidene-1,3-dioxoindene-5-carbonitrile

C12H7NO2 — CID 145350850

IUPAC2-ethylidene-1,3-dioxoindene-5-carbonitrile
SMILESCC=C1C(=O)c2ccc(C#N)cc2C1=O
InChIInChI=1S/C12H7NO2/c1-2-8-11(14)9-4-3-7(6-13)5-10(9)12(8)15/h2-5H,1H3
InChIKeyQVYRHZAKQQYXQG-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.88
Rot. Bonds

About 2-ethylidene-1,3-dioxoindene-5-carbonitrile

2-ethylidene-1,3-dioxoindene-5-carbonitrile (PubChem CID 145350850) has the molecular formula C12H7NO2 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-ethylidene-1,3-dioxoindene-5-carbonitrile.

Molecular Properties

Compound Name2-ethylidene-1,3-dioxoindene-5-carbonitrile
PubChem CID145350850
Molecular FormulaC12H7NO2
Molecular Weight197.19 g/mol
Exact Mass197.05
IUPAC Name2-ethylidene-1,3-dioxoindene-5-carbonitrile
SMILESCC=C1C(=O)c2ccc(C#N)cc2C1=O
InChIInChI=1S/C12H7NO2/c1-2-8-11(14)9-4-3-7(6-13)5-10(9)12(8)15/h2-5H,1H3
InChIKeyQVYRHZAKQQYXQG-UHFFFAOYSA-N
XLogP1.88
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-1,3-dioxoindene-5-carbonitrile?
The IUPAC name of 2-ethylidene-1,3-dioxoindene-5-carbonitrile (CID 145350850) is 2-ethylidene-1,3-dioxoindene-5-carbonitrile.
What is the SMILES notation for 2-ethylidene-1,3-dioxoindene-5-carbonitrile?
The canonical SMILES for 2-ethylidene-1,3-dioxoindene-5-carbonitrile is CC=C1C(=O)c2ccc(C#N)cc2C1=O.
What is the InChIKey of 2-ethylidene-1,3-dioxoindene-5-carbonitrile?
The InChIKey is QVYRHZAKQQYXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2/c1-2-8-11(14)9-4-3-7(6-13)5-10(9)12(8)15/h2-5H,1H3.
What are the key properties of 2-ethylidene-1,3-dioxoindene-5-carbonitrile?
2-ethylidene-1,3-dioxoindene-5-carbonitrile has a molecular weight of 197.19 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-1,3-dioxoindene-5-carbonitrile is sourced from PubChem (CID 145350850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).