6-isocyanato-1-methyl-3H-indol-2-one

C10H8N2O2 — CID 83915356

IUPAC6-isocyanato-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2ccc(N=C=O)cc21
InChIInChI=1S/C10H8N2O2/c1-12-9-5-8(11-6-13)3-2-7(9)4-10(12)14/h2-3,5H,4H2,1H3
InChIKeyIVHLUSUOWBIGRW-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.17
Rot. Bonds1

About 6-isocyanato-1-methyl-3H-indol-2-one

6-isocyanato-1-methyl-3H-indol-2-one (PubChem CID 83915356) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 6-isocyanato-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name6-isocyanato-1-methyl-3H-indol-2-one
PubChem CID83915356
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name6-isocyanato-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2ccc(N=C=O)cc21
InChIInChI=1S/C10H8N2O2/c1-12-9-5-8(11-6-13)3-2-7(9)4-10(12)14/h2-3,5H,4H2,1H3
InChIKeyIVHLUSUOWBIGRW-UHFFFAOYSA-N
XLogP1.17
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-1-methyl-3H-indol-2-one?
The IUPAC name of 6-isocyanato-1-methyl-3H-indol-2-one (CID 83915356) is 6-isocyanato-1-methyl-3H-indol-2-one.
What is the SMILES notation for 6-isocyanato-1-methyl-3H-indol-2-one?
The canonical SMILES for 6-isocyanato-1-methyl-3H-indol-2-one is CN1C(=O)Cc2ccc(N=C=O)cc21.
What is the InChIKey of 6-isocyanato-1-methyl-3H-indol-2-one?
The InChIKey is IVHLUSUOWBIGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-12-9-5-8(11-6-13)3-2-7(9)4-10(12)14/h2-3,5H,4H2,1H3.
What are the key properties of 6-isocyanato-1-methyl-3H-indol-2-one?
6-isocyanato-1-methyl-3H-indol-2-one has a molecular weight of 188.19 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-1-methyl-3H-indol-2-one is sourced from PubChem (CID 83915356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).