1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane

C16H24N2O2 — CID 3021828

IUPAC1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane
SMILESCC1CC(CC2CCC(N=C=O)CC2)CCC1N=C=O
InChIInChI=1S/C16H24N2O2/c1-12-8-14(4-7-16(12)18-11-20)9-13-2-5-15(6-3-13)17-10-19/h12-16H,2-9H2,1H3
InChIKeyGJODKDBGLQHWKX-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.41
Rot. Bonds4

About 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane

1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane (PubChem CID 3021828) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane
PubChem CID3021828
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane
SMILESCC1CC(CC2CCC(N=C=O)CC2)CCC1N=C=O
InChIInChI=1S/C16H24N2O2/c1-12-8-14(4-7-16(12)18-11-20)9-13-2-5-15(6-3-13)17-10-19/h12-16H,2-9H2,1H3
InChIKeyGJODKDBGLQHWKX-UHFFFAOYSA-N
XLogP3.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane (CID 3021828) is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane is CC1CC(CC2CCC(N=C=O)CC2)CCC1N=C=O.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane?
The InChIKey is GJODKDBGLQHWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-8-14(4-7-16(12)18-11-20)9-13-2-5-15(6-3-13)17-10-19/h12-16H,2-9H2,1H3.
What are the key properties of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane?
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane has a molecular weight of 276.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]-2-methylcyclohexane is sourced from PubChem (CID 3021828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).