5-isocyanato-2-methyl-1,3-dihydroisoindole

C10H10N2O — CID 83914701

IUPAC5-isocyanato-2-methyl-1,3-dihydroisoindole
SMILESCN1Cc2ccc(N=C=O)cc2C1
InChIInChI=1S/C10H10N2O/c1-12-5-8-2-3-10(11-7-13)4-9(8)6-12/h2-4H,5-6H2,1H3
InChIKeyANKFZVBODXSOIJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.60
Rot. Bonds1

About 5-isocyanato-2-methyl-1,3-dihydroisoindole

5-isocyanato-2-methyl-1,3-dihydroisoindole (PubChem CID 83914701) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-isocyanato-2-methyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-isocyanato-2-methyl-1,3-dihydroisoindole
PubChem CID83914701
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name5-isocyanato-2-methyl-1,3-dihydroisoindole
SMILESCN1Cc2ccc(N=C=O)cc2C1
InChIInChI=1S/C10H10N2O/c1-12-5-8-2-3-10(11-7-13)4-9(8)6-12/h2-4H,5-6H2,1H3
InChIKeyANKFZVBODXSOIJ-UHFFFAOYSA-N
XLogP1.60
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.60
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 5-isocyanato-2-methyl-1,3-dihydroisoindole?
The IUPAC name of 5-isocyanato-2-methyl-1,3-dihydroisoindole (CID 83914701) is 5-isocyanato-2-methyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-isocyanato-2-methyl-1,3-dihydroisoindole?
The canonical SMILES for 5-isocyanato-2-methyl-1,3-dihydroisoindole is CN1Cc2ccc(N=C=O)cc2C1.
What is the InChIKey of 5-isocyanato-2-methyl-1,3-dihydroisoindole?
The InChIKey is ANKFZVBODXSOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-12-5-8-2-3-10(11-7-13)4-9(8)6-12/h2-4H,5-6H2,1H3.
What are the key properties of 5-isocyanato-2-methyl-1,3-dihydroisoindole?
5-isocyanato-2-methyl-1,3-dihydroisoindole has a molecular weight of 174.20 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-methyl-1,3-dihydroisoindole is sourced from PubChem (CID 83914701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).