2-isocyanato-1,3-dihydroindene-2-carbonitrile

C11H8N2O — CID 82885486

IUPAC2-isocyanato-1,3-dihydroindene-2-carbonitrile
SMILESN#CC1(N=C=O)Cc2ccccc2C1
InChIInChI=1S/C11H8N2O/c12-7-11(13-8-14)5-9-3-1-2-4-10(9)6-11/h1-4H,5-6H2
InChIKeyBXTSHMYWNXZLSI-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.38
Rot. Bonds1

About 2-isocyanato-1,3-dihydroindene-2-carbonitrile

2-isocyanato-1,3-dihydroindene-2-carbonitrile (PubChem CID 82885486) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-isocyanato-1,3-dihydroindene-2-carbonitrile.

Molecular Properties

Compound Name2-isocyanato-1,3-dihydroindene-2-carbonitrile
PubChem CID82885486
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-isocyanato-1,3-dihydroindene-2-carbonitrile
SMILESN#CC1(N=C=O)Cc2ccccc2C1
InChIInChI=1S/C11H8N2O/c12-7-11(13-8-14)5-9-3-1-2-4-10(9)6-11/h1-4H,5-6H2
InChIKeyBXTSHMYWNXZLSI-UHFFFAOYSA-N
XLogP1.38
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-isocyanato-1,3-dihydroindene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1,3-dihydroindene-2-carbonitrile?
The IUPAC name of 2-isocyanato-1,3-dihydroindene-2-carbonitrile (CID 82885486) is 2-isocyanato-1,3-dihydroindene-2-carbonitrile.
What is the SMILES notation for 2-isocyanato-1,3-dihydroindene-2-carbonitrile?
The canonical SMILES for 2-isocyanato-1,3-dihydroindene-2-carbonitrile is N#CC1(N=C=O)Cc2ccccc2C1.
What is the InChIKey of 2-isocyanato-1,3-dihydroindene-2-carbonitrile?
The InChIKey is BXTSHMYWNXZLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c12-7-11(13-8-14)5-9-3-1-2-4-10(9)6-11/h1-4H,5-6H2.
What are the key properties of 2-isocyanato-1,3-dihydroindene-2-carbonitrile?
2-isocyanato-1,3-dihydroindene-2-carbonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1,3-dihydroindene-2-carbonitrile is sourced from PubChem (CID 82885486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).