2-(1,3-dioxoinden-2-ylidene)propanedinitrile

C12H4N2O2 — CID 542782

IUPAC2-(1,3-dioxoinden-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H4N2O2/c13-5-7(6-14)10-11(15)8-3-1-2-4-9(8)12(10)16/h1-4H
InChIKeyWQFLMIPTYDGFOB-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.41
Rot. Bonds

About 2-(1,3-dioxoinden-2-ylidene)propanedinitrile

2-(1,3-dioxoinden-2-ylidene)propanedinitrile (PubChem CID 542782) has the molecular formula C12H4N2O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-(1,3-dioxoinden-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1,3-dioxoinden-2-ylidene)propanedinitrile
PubChem CID542782
Molecular FormulaC12H4N2O2
Molecular Weight208.18 g/mol
Exact Mass208.03
IUPAC Name2-(1,3-dioxoinden-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H4N2O2/c13-5-7(6-14)10-11(15)8-3-1-2-4-9(8)12(10)16/h1-4H
InChIKeyWQFLMIPTYDGFOB-UHFFFAOYSA-N
XLogP1.41
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-(1,3-dioxoinden-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1,3-dioxoinden-2-ylidene)propanedinitrile (CID 542782) is 2-(1,3-dioxoinden-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1,3-dioxoinden-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1,3-dioxoinden-2-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoinden-2-ylidene)propanedinitrile?
The InChIKey is WQFLMIPTYDGFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N2O2/c13-5-7(6-14)10-11(15)8-3-1-2-4-9(8)12(10)16/h1-4H.
What are the key properties of 2-(1,3-dioxoinden-2-ylidene)propanedinitrile?
2-(1,3-dioxoinden-2-ylidene)propanedinitrile has a molecular weight of 208.18 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoinden-2-ylidene)propanedinitrile is sourced from PubChem (CID 542782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).