6-isocyanato-1,2,3-trimethylindole

C12H12N2O — CID 83916086

IUPAC6-isocyanato-1,2,3-trimethylindole
SMILESCc1c(C)n(C)c2cc(N=C=O)ccc12
InChIInChI=1S/C12H12N2O/c1-8-9(2)14(3)12-6-10(13-7-15)4-5-11(8)12/h4-6H,1-3H3
InChIKeyDIHGENBBIQBQIE-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.76
Rot. Bonds1

About 6-isocyanato-1,2,3-trimethylindole

6-isocyanato-1,2,3-trimethylindole (PubChem CID 83916086) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 6-isocyanato-1,2,3-trimethylindole.

Molecular Properties

Compound Name6-isocyanato-1,2,3-trimethylindole
PubChem CID83916086
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name6-isocyanato-1,2,3-trimethylindole
SMILESCc1c(C)n(C)c2cc(N=C=O)ccc12
InChIInChI=1S/C12H12N2O/c1-8-9(2)14(3)12-6-10(13-7-15)4-5-11(8)12/h4-6H,1-3H3
InChIKeyDIHGENBBIQBQIE-UHFFFAOYSA-N
XLogP2.76
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-1,2,3-trimethylindole?
The IUPAC name of 6-isocyanato-1,2,3-trimethylindole (CID 83916086) is 6-isocyanato-1,2,3-trimethylindole.
What is the SMILES notation for 6-isocyanato-1,2,3-trimethylindole?
The canonical SMILES for 6-isocyanato-1,2,3-trimethylindole is Cc1c(C)n(C)c2cc(N=C=O)ccc12.
What is the InChIKey of 6-isocyanato-1,2,3-trimethylindole?
The InChIKey is DIHGENBBIQBQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-8-9(2)14(3)12-6-10(13-7-15)4-5-11(8)12/h4-6H,1-3H3.
What are the key properties of 6-isocyanato-1,2,3-trimethylindole?
6-isocyanato-1,2,3-trimethylindole has a molecular weight of 200.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-1,2,3-trimethylindole is sourced from PubChem (CID 83916086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).