1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

C21H32N2O4 — CID 6452584

IUPAC1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESO=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;1-5H2
InChIKeySWXIYTJQEZGPLG-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.27
Rot. Bonds4

About 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (PubChem CID 6452584) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
PubChem CID6452584
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESO=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;1-5H2
InChIKeySWXIYTJQEZGPLG-UHFFFAOYSA-N
XLogP4.27
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.27
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;oxepan-2-one?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (CID 6452584) is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The InChIKey is SWXIYTJQEZGPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;1-5H2.
What are the key properties of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one has a molecular weight of 376.50 g/mol, XLogP of 4.27, 4 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;oxepan-2-one is sourced from PubChem (CID 6452584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).