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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Related Compounds

4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
CID 134189064
2-chloro-N'-(6-methyl-2,3-dihydro-1H-inden-4-yl)ethanimidamide
CID 169366117
4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117296989
2-isocyanato-4-methylphenol
CID 83382946
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911
1,2,5-triisocyanato-3,4-dimethylbenzene
CID 87556627
3-isocyanato-1,4,6-trimethylindole
CID 84619664
2-isocyanato-1-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 54401172
5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene
CID 117419064
1-(4-isocyanato-3-methylphenyl)pyrrolidine
CID 169353213
2-isocyanato-4-methyl-6-nitrophenol
CID 169354691
1-chloro-3-[(6-methyl-2,3-dihydro-1H-inden-4-yl)amino]propan-2-ol
CID 168637341

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).