2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C12H16N2O2 — CID 140526183

IUPAC2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CC(N=C=O)CC2CC(N=C=O)CC12
InChIInChI=1S/C12H16N2O2/c1-8-2-10(13-6-15)3-9-4-11(14-7-16)5-12(8)9/h8-12H,2-5H2,1H3
InChIKeyBJIBMSOBRSDDAN-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.85
Rot. Bonds2

About 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 140526183) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID140526183
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CC(N=C=O)CC2CC(N=C=O)CC12
InChIInChI=1S/C12H16N2O2/c1-8-2-10(13-6-15)3-9-4-11(14-7-16)5-12(8)9/h8-12H,2-5H2,1H3
InChIKeyBJIBMSOBRSDDAN-UHFFFAOYSA-N
XLogP1.85
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3,5-triisocyanatocycloheptane
CID 23117291
(4S)-2,4-diisocyanato-1-methylcyclohexane
CID 126516901
3-isocyanato-1,1,5-trimethylcyclohexane
CID 12766933
1,6-diisocyanatocyclodecane
CID 126756380
2,5-diisocyanatobicyclo[2.2.1]heptane
CID 22728339
3-isocyanatoazetidine
CID 141192996
3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane
CID 20682578
trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
CID 130763679
1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane
CID 88626829
2,5-dimethylbicyclo[2.2.0]hexane
CID 91558991
4-isocyanatooxane
CID 51711953
1-bromo-4-isocyanatocyclohexane
CID 154297298

Frequently Asked Questions

What is the IUPAC name of 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 140526183) is 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CC1CC(N=C=O)CC2CC(N=C=O)CC12.
What is the InChIKey of 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is BJIBMSOBRSDDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-2-10(13-6-15)3-9-4-11(14-7-16)5-12(8)9/h8-12H,2-5H2,1H3.
What are the key properties of 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 220.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 140526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).