2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile

C13H12N2O — CID 59289986

IUPAC2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)[C@H]1c2ccccc2[C@@H](O)[C@H]1C
InChIInChI=1S/C13H12N2O/c1-8-12(11(7-14)15-2)9-5-3-4-6-10(9)13(8)16/h3-6,8,11-13,16H,1H3/t8-,11?,12+,13-/m0/s1
InChIKeyUJOKGFIOMYMSND-WZOJZANDSA-N
MW212.25 g/mol
LogP2.26
Rot. Bonds1

About 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile

2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile (PubChem CID 59289986) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile
PubChem CID59289986
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)[C@H]1c2ccccc2[C@@H](O)[C@H]1C
InChIInChI=1S/C13H12N2O/c1-8-12(11(7-14)15-2)9-5-3-4-6-10(9)13(8)16/h3-6,8,11-13,16H,1H3/t8-,11?,12+,13-/m0/s1
InChIKeyUJOKGFIOMYMSND-WZOJZANDSA-N
XLogP2.26
TPSA48.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile 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-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile?
The IUPAC name of 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile (CID 59289986) is 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)[C@H]1c2ccccc2[C@@H](O)[C@H]1C.
What is the InChIKey of 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile?
The InChIKey is UJOKGFIOMYMSND-WZOJZANDSA-N. The full InChI is InChI=1S/C13H12N2O/c1-8-12(11(7-14)15-2)9-5-3-4-6-10(9)13(8)16/h3-6,8,11-13,16H,1H3/t8-,11?,12+,13-/m0/s1.
What are the key properties of 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile?
2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-isocyanoacetonitrile is sourced from PubChem (CID 59289986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).