2-isocyanato-2,4-dimethyl-1,3-dihydroindene

C12H13NO — CID 115017299

IUPAC2-isocyanato-2,4-dimethyl-1,3-dihydroindene
SMILESCc1cccc2c1CC(C)(N=C=O)C2
InChIInChI=1S/C12H13NO/c1-9-4-3-5-10-6-12(2,13-8-14)7-11(9)10/h3-5H,6-7H2,1-2H3
InChIKeyYZNXEBLZHQBZLH-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.19
Rot. Bonds1

About 2-isocyanato-2,4-dimethyl-1,3-dihydroindene

2-isocyanato-2,4-dimethyl-1,3-dihydroindene (PubChem CID 115017299) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-isocyanato-2,4-dimethyl-1,3-dihydroindene.

Molecular Properties

Compound Name2-isocyanato-2,4-dimethyl-1,3-dihydroindene
PubChem CID115017299
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-isocyanato-2,4-dimethyl-1,3-dihydroindene
SMILESCc1cccc2c1CC(C)(N=C=O)C2
InChIInChI=1S/C12H13NO/c1-9-4-3-5-10-6-12(2,13-8-14)7-11(9)10/h3-5H,6-7H2,1-2H3
InChIKeyYZNXEBLZHQBZLH-UHFFFAOYSA-N
XLogP2.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-isocyanato-2,4-dimethyl-1,3-dihydroindene?
The IUPAC name of 2-isocyanato-2,4-dimethyl-1,3-dihydroindene (CID 115017299) is 2-isocyanato-2,4-dimethyl-1,3-dihydroindene.
What is the SMILES notation for 2-isocyanato-2,4-dimethyl-1,3-dihydroindene?
The canonical SMILES for 2-isocyanato-2,4-dimethyl-1,3-dihydroindene is Cc1cccc2c1CC(C)(N=C=O)C2.
What is the InChIKey of 2-isocyanato-2,4-dimethyl-1,3-dihydroindene?
The InChIKey is YZNXEBLZHQBZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-4-3-5-10-6-12(2,13-8-14)7-11(9)10/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-isocyanato-2,4-dimethyl-1,3-dihydroindene?
2-isocyanato-2,4-dimethyl-1,3-dihydroindene has a molecular weight of 187.24 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2,4-dimethyl-1,3-dihydroindene is sourced from PubChem (CID 115017299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).