1,1-diisocyanato-2,4-dimethylcyclohexane

C10H14N2O2 — CID 121250381

IUPAC1,1-diisocyanato-2,4-dimethylcyclohexane
SMILESCC1CCC(N=C=O)(N=C=O)C(C)C1
InChIInChI=1S/C10H14N2O2/c1-8-3-4-10(11-6-13,12-7-14)9(2)5-8/h8-9H,3-5H2,1-2H3
InChIKeyLFOSJUKEHOYYLD-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.81
Rot. Bonds2

About 1,1-diisocyanato-2,4-dimethylcyclohexane

1,1-diisocyanato-2,4-dimethylcyclohexane (PubChem CID 121250381) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1,1-diisocyanato-2,4-dimethylcyclohexane.

Molecular Properties

Compound Name1,1-diisocyanato-2,4-dimethylcyclohexane
PubChem CID121250381
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1,1-diisocyanato-2,4-dimethylcyclohexane
SMILESCC1CCC(N=C=O)(N=C=O)C(C)C1
InChIInChI=1S/C10H14N2O2/c1-8-3-4-10(11-6-13,12-7-14)9(2)5-8/h8-9H,3-5H2,1-2H3
InChIKeyLFOSJUKEHOYYLD-UHFFFAOYSA-N
XLogP1.81
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.81
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-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
CID 22491444
1,1-diisocyanato-2,2,4-trimethylcyclohexane
CID 87494925
cis-(2R,4S)-1,1,2,4-tetramethylcyclohexane;ethene
CID 177145950
1-isocyanato-1,3-dimethylcyclobutane
CID 115011115
1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane
CID 87581257
1-isocyanato-3-methylcyclohexane-1-carbonitrile
CID 82884329
6,8-dimethylspiro[2.5]octan-2-amine
CID 64755024
1-(aminomethyl)-2,4-dimethylcyclohexan-1-amine
CID 64761739
2,4-dimethyl-1-prop-2-ynylcyclohexan-1-ol
CID 64755610
2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
CID 79118602
2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]
CID 87279623
[(1S,2S,4R)-1,2,4-trimethylcyclohexyl]methanamine
CID 125452405

Frequently Asked Questions

What is the IUPAC name of 1,1-diisocyanato-2,4-dimethylcyclohexane?
The IUPAC name of 1,1-diisocyanato-2,4-dimethylcyclohexane (CID 121250381) is 1,1-diisocyanato-2,4-dimethylcyclohexane.
What is the SMILES notation for 1,1-diisocyanato-2,4-dimethylcyclohexane?
The canonical SMILES for 1,1-diisocyanato-2,4-dimethylcyclohexane is CC1CCC(N=C=O)(N=C=O)C(C)C1.
What is the InChIKey of 1,1-diisocyanato-2,4-dimethylcyclohexane?
The InChIKey is LFOSJUKEHOYYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8-3-4-10(11-6-13,12-7-14)9(2)5-8/h8-9H,3-5H2,1-2H3.
What are the key properties of 1,1-diisocyanato-2,4-dimethylcyclohexane?
1,1-diisocyanato-2,4-dimethylcyclohexane has a molecular weight of 194.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanato-2,4-dimethylcyclohexane is sourced from PubChem (CID 121250381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).