5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole

C13H14N2O — CID 117305668

IUPAC5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole
SMILESCN1CCc2cc(C3(N=C=O)CC3)ccc21
InChIInChI=1S/C13H14N2O/c1-15-7-4-10-8-11(2-3-12(10)15)13(5-6-13)14-9-16/h2-3,8H,4-7H2,1H3
InChIKeyIOFFMHGURAFAKF-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.00
Rot. Bonds2

About 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole

5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole (PubChem CID 117305668) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole
PubChem CID117305668
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole
SMILESCN1CCc2cc(C3(N=C=O)CC3)ccc21
InChIInChI=1S/C13H14N2O/c1-15-7-4-10-8-11(2-3-12(10)15)13(5-6-13)14-9-16/h2-3,8H,4-7H2,1H3
InChIKeyIOFFMHGURAFAKF-UHFFFAOYSA-N
XLogP2.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.00
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-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole?
The IUPAC name of 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole (CID 117305668) is 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole.
What is the SMILES notation for 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole?
The canonical SMILES for 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole is CN1CCc2cc(C3(N=C=O)CC3)ccc21.
What is the InChIKey of 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole?
The InChIKey is IOFFMHGURAFAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-15-7-4-10-8-11(2-3-12(10)15)13(5-6-13)14-9-16/h2-3,8H,4-7H2,1H3.
What are the key properties of 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole?
5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole has a molecular weight of 214.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole is sourced from PubChem (CID 117305668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).