[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid

C16H23N3O3 — CID 87961065

IUPAC[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
SMILESN=C=O.O=C=NC(N=C=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C15H22N2O2.CHNO/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1-3/h13-14H,1-10H2;2H
InChIKeyLBLNWBJMHGCLQB-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.42
Rot. Bonds4

About [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid

[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid (PubChem CID 87961065) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid.

Molecular Properties

Compound Name[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
PubChem CID87961065
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
SMILESN=C=O.O=C=NC(N=C=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C15H22N2O2.CHNO/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1-3/h13-14H,1-10H2;2H
InChIKeyLBLNWBJMHGCLQB-UHFFFAOYSA-N
XLogP3.42
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
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 [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid?
The IUPAC name of [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid (CID 87961065) is [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid.
What is the SMILES notation for [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid?
The canonical SMILES for [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid is N=C=O.O=C=NC(N=C=O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid?
The InChIKey is LBLNWBJMHGCLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.CHNO/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1-3/h13-14H,1-10H2;2H.
What are the key properties of [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid?
[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid has a molecular weight of 305.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid is sourced from PubChem (CID 87961065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).