1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane

C12H18N2O2 — CID 88708309

IUPAC1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane
SMILESCC(C)C1(N=C=O)CCCCC1(C)N=C=O
InChIInChI=1S/C12H18N2O2/c1-10(2)12(14-9-16)7-5-4-6-11(12,3)13-8-15/h10H,4-7H2,1-3H3
InChIKeyJTNPYGHNCSQORH-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.39
Rot. Bonds3

About 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane

1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane (PubChem CID 88708309) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane
PubChem CID88708309
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane
SMILESCC(C)C1(N=C=O)CCCCC1(C)N=C=O
InChIInChI=1S/C12H18N2O2/c1-10(2)12(14-9-16)7-5-4-6-11(12,3)13-8-15/h10H,4-7H2,1-3H3
InChIKeyJTNPYGHNCSQORH-UHFFFAOYSA-N
XLogP2.39
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.39
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-(1-fluoroethyl)-1-isocyanatocyclobutane
CID 105428427
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-isocyanatocyclopentane-1-carbonitrile
CID 22163505
1-(1,1-difluoroethyl)-1-isocyanatocycloheptane
CID 84777143
(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide
CID 7059090
4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane
CID 22909888
1-isocyanatocyclohexane-1-carbonitrile
CID 22163512
1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117385253
1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide
CID 175300296
1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
CID 117370879
trans-(1S,2S)-1-methyl-2-propan-2-ylcyclopentane-1,2-diol
CID 130706001
trans-(1R,2R)-1-methyl-2-propan-2-ylcyclopentane-1,2-diol
CID 45096065

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane?
The IUPAC name of 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane (CID 88708309) is 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane.
What is the SMILES notation for 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane?
The canonical SMILES for 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane is CC(C)C1(N=C=O)CCCCC1(C)N=C=O.
What is the InChIKey of 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane?
The InChIKey is JTNPYGHNCSQORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10(2)12(14-9-16)7-5-4-6-11(12,3)13-8-15/h10H,4-7H2,1-3H3.
What are the key properties of 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane?
1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane has a molecular weight of 222.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanato-1-methyl-2-propan-2-ylcyclohexane is sourced from PubChem (CID 88708309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).