1,1-dibutyl-4-isocyanatocyclohexane

C15H27NO — CID 139909281

IUPAC1,1-dibutyl-4-isocyanatocyclohexane
SMILESCCCCC1(CCCC)CCC(N=C=O)CC1
InChIInChI=1S/C15H27NO/c1-3-5-9-15(10-6-4-2)11-7-14(8-12-15)16-13-17/h14H,3-12H2,1-2H3
InChIKeyXUQUVUVMMVHTGI-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.63
Rot. Bonds7

About 1,1-dibutyl-4-isocyanatocyclohexane

1,1-dibutyl-4-isocyanatocyclohexane (PubChem CID 139909281) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1,1-dibutyl-4-isocyanatocyclohexane.

Molecular Properties

Compound Name1,1-dibutyl-4-isocyanatocyclohexane
PubChem CID139909281
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1,1-dibutyl-4-isocyanatocyclohexane
SMILESCCCCC1(CCCC)CCC(N=C=O)CC1
InChIInChI=1S/C15H27NO/c1-3-5-9-15(10-6-4-2)11-7-14(8-12-15)16-13-17/h14H,3-12H2,1-2H3
InChIKeyXUQUVUVMMVHTGI-UHFFFAOYSA-N
XLogP4.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1-dibutyl-4-isocyanatocyclohexane?
The IUPAC name of 1,1-dibutyl-4-isocyanatocyclohexane (CID 139909281) is 1,1-dibutyl-4-isocyanatocyclohexane.
What is the SMILES notation for 1,1-dibutyl-4-isocyanatocyclohexane?
The canonical SMILES for 1,1-dibutyl-4-isocyanatocyclohexane is CCCCC1(CCCC)CCC(N=C=O)CC1.
What is the InChIKey of 1,1-dibutyl-4-isocyanatocyclohexane?
The InChIKey is XUQUVUVMMVHTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-3-5-9-15(10-6-4-2)11-7-14(8-12-15)16-13-17/h14H,3-12H2,1-2H3.
What are the key properties of 1,1-dibutyl-4-isocyanatocyclohexane?
1,1-dibutyl-4-isocyanatocyclohexane has a molecular weight of 237.39 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-4-isocyanatocyclohexane is sourced from PubChem (CID 139909281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).