5-isocyano-2,3,3-trimethylindole

C12H12N2 — CID 20740982

IUPAC5-isocyano-2,3,3-trimethylindole
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C(C)=N2
InChIInChI=1S/C12H12N2/c1-8-12(2,3)10-7-9(13-4)5-6-11(10)14-8/h5-7H,1-3H3
InChIKeyRDOISOWJRZBTMM-UHFFFAOYSA-N
MW184.24 g/mol
LogP3.62
Rot. Bonds

About 5-isocyano-2,3,3-trimethylindole

5-isocyano-2,3,3-trimethylindole (PubChem CID 20740982) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-isocyano-2,3,3-trimethylindole.

Molecular Properties

Compound Name5-isocyano-2,3,3-trimethylindole
PubChem CID20740982
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name5-isocyano-2,3,3-trimethylindole
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C(C)=N2
InChIInChI=1S/C12H12N2/c1-8-12(2,3)10-7-9(13-4)5-6-11(10)14-8/h5-7H,1-3H3
InChIKeyRDOISOWJRZBTMM-UHFFFAOYSA-N
XLogP3.62
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2,3,3-trimethylindole?
The IUPAC name of 5-isocyano-2,3,3-trimethylindole (CID 20740982) is 5-isocyano-2,3,3-trimethylindole.
What is the SMILES notation for 5-isocyano-2,3,3-trimethylindole?
The canonical SMILES for 5-isocyano-2,3,3-trimethylindole is [C-]#[N+]c1ccc2c(c1)C(C)(C)C(C)=N2.
What is the InChIKey of 5-isocyano-2,3,3-trimethylindole?
The InChIKey is RDOISOWJRZBTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-8-12(2,3)10-7-9(13-4)5-6-11(10)14-8/h5-7H,1-3H3.
What are the key properties of 5-isocyano-2,3,3-trimethylindole?
5-isocyano-2,3,3-trimethylindole has a molecular weight of 184.24 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2,3,3-trimethylindole is sourced from PubChem (CID 20740982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).