4-isocyanato-6-methyl-2,3-dihydro-1H-indene

C11H11NO — CID 169352763

IUPAC4-isocyanato-6-methyl-2,3-dihydro-1H-indene
SMILESCc1cc2c(c(N=C=O)c1)CCC2
InChIInChI=1S/C11H11NO/c1-8-5-9-3-2-4-10(9)11(6-8)12-7-13/h5-6H,2-4H2,1H3
InChIKeyRHVJVFXZPWRAPA-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.45
Rot. Bonds1

About 4-isocyanato-6-methyl-2,3-dihydro-1H-indene

4-isocyanato-6-methyl-2,3-dihydro-1H-indene (PubChem CID 169352763) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-isocyanato-6-methyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-isocyanato-6-methyl-2,3-dihydro-1H-indene
PubChem CID169352763
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name4-isocyanato-6-methyl-2,3-dihydro-1H-indene
SMILESCc1cc2c(c(N=C=O)c1)CCC2
InChIInChI=1S/C11H11NO/c1-8-5-9-3-2-4-10(9)11(6-8)12-7-13/h5-6H,2-4H2,1H3
InChIKeyRHVJVFXZPWRAPA-UHFFFAOYSA-N
XLogP2.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.45
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 4-isocyanato-6-methyl-2,3-dihydro-1H-indene?
The IUPAC name of 4-isocyanato-6-methyl-2,3-dihydro-1H-indene (CID 169352763) is 4-isocyanato-6-methyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-isocyanato-6-methyl-2,3-dihydro-1H-indene?
The canonical SMILES for 4-isocyanato-6-methyl-2,3-dihydro-1H-indene is Cc1cc2c(c(N=C=O)c1)CCC2.
What is the InChIKey of 4-isocyanato-6-methyl-2,3-dihydro-1H-indene?
The InChIKey is RHVJVFXZPWRAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-8-5-9-3-2-4-10(9)11(6-8)12-7-13/h5-6H,2-4H2,1H3.
What are the key properties of 4-isocyanato-6-methyl-2,3-dihydro-1H-indene?
4-isocyanato-6-methyl-2,3-dihydro-1H-indene has a molecular weight of 173.21 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-6-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 169352763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).