1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane

C23H35N3O3 — CID 159620253

IUPAC1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane
SMILESCC1CCC(N=C=O)CC1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C8H13NO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-4-8(5-3-7)9-6-10/h12-15H,1-9H2;7-8H,2-5H2,1H3
InChIKeyMNUPQGNKFQFHGB-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.07
Rot. Bonds5

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

1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane (PubChem CID 159620253) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane
PubChem CID159620253
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane
SMILESCC1CCC(N=C=O)CC1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C8H13NO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-4-8(5-3-7)9-6-10/h12-15H,1-9H2;7-8H,2-5H2,1H3
InChIKeyMNUPQGNKFQFHGB-UHFFFAOYSA-N
XLogP5.07
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]cyclohexane;1-isocyanato-4-methylcyclohexane?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane (CID 159620253) is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane is CC1CCC(N=C=O)CC1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane?
The InChIKey is MNUPQGNKFQFHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C8H13NO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-4-8(5-3-7)9-6-10/h12-15H,1-9H2;7-8H,2-5H2,1H3.
What are the key properties of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane?
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane has a molecular weight of 401.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane is sourced from PubChem (CID 159620253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).