(2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile

C12H7NO2 — CID 142287600

IUPAC(2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile
SMILESN#C/C(C=O)=C1/CC(=O)c2ccccc21
InChIInChI=1S/C12H7NO2/c13-6-8(7-14)11-5-12(15)10-4-2-1-3-9(10)11/h1-4,7H,5H2/b11-8+
InChIKeyICBGPJFAXWCLDV-DHZHZOJOSA-N
MW197.19 g/mol
LogP1.75
Rot. Bonds1

About (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile

(2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile (PubChem CID 142287600) has the molecular formula C12H7NO2 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile.

Molecular Properties

Compound Name(2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile
PubChem CID142287600
Molecular FormulaC12H7NO2
Molecular Weight197.19 g/mol
Exact Mass197.05
IUPAC Name(2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile
SMILESN#C/C(C=O)=C1/CC(=O)c2ccccc21
InChIInChI=1S/C12H7NO2/c13-6-8(7-14)11-5-12(15)10-4-2-1-3-9(10)11/h1-4,7H,5H2/b11-8+
InChIKeyICBGPJFAXWCLDV-DHZHZOJOSA-N
XLogP1.75
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile?
The IUPAC name of (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile (CID 142287600) is (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile.
What is the SMILES notation for (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile?
The canonical SMILES for (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile is N#C/C(C=O)=C1/CC(=O)c2ccccc21.
What is the InChIKey of (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile?
The InChIKey is ICBGPJFAXWCLDV-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H7NO2/c13-6-8(7-14)11-5-12(15)10-4-2-1-3-9(10)11/h1-4,7H,5H2/b11-8+.
What are the key properties of (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile?
(2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile has a molecular weight of 197.19 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-oxo-2-(3-oxoinden-1-ylidene)propanenitrile is sourced from PubChem (CID 142287600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).