1,6-diisocyanatocyclodecane

C12H18N2O2 — CID 126756380

IUPAC1,6-diisocyanatocyclodecane
SMILESO=C=NC1CCCCC(N=C=O)CCCC1
InChIInChI=1S/C12H18N2O2/c15-9-13-11-5-1-2-6-12(14-10-16)8-4-3-7-11/h11-12H,1-8H2
InChIKeyHCXFHADDLRLZJT-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.53
Rot. Bonds2

About 1,6-diisocyanatocyclodecane

1,6-diisocyanatocyclodecane (PubChem CID 126756380) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1,6-diisocyanatocyclodecane.

Molecular Properties

Compound Name1,6-diisocyanatocyclodecane
PubChem CID126756380
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1,6-diisocyanatocyclodecane
SMILESO=C=NC1CCCCC(N=C=O)CCCC1
InChIInChI=1S/C12H18N2O2/c15-9-13-11-5-1-2-6-12(14-10-16)8-4-3-7-11/h11-12H,1-8H2
InChIKeyHCXFHADDLRLZJT-UHFFFAOYSA-N
XLogP2.53
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.53
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'}

Analyze 1,6-diisocyanatocyclodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
CID 135184106
1-bromo-4-isocyanatocyclohexane
CID 154297298
4-isocyanatooxane
CID 51711953
6-isocyanatospiro[2.5]octane
CID 82417305
1,3,5-triisocyanatocycloheptane
CID 23117291
N,N'-dicyclohexylmethanediimine;isocyanic acid
CID 87197010
1-isocyanato-4-(4-isocyanatocyclohexyl)sulfonylcyclohexane
CID 57008744
1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane
CID 10868969
1,1-difluoro-4-isocyanatocyclohexane
CID 59496539
4-isocyanato-1-pyrrolidin-1-ylsulfonylpiperidine
CID 28785354
1,1-difluoro-3-isocyanatocyclohexane
CID 84764311

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanatocyclodecane?
The IUPAC name of 1,6-diisocyanatocyclodecane (CID 126756380) is 1,6-diisocyanatocyclodecane.
What is the SMILES notation for 1,6-diisocyanatocyclodecane?
The canonical SMILES for 1,6-diisocyanatocyclodecane is O=C=NC1CCCCC(N=C=O)CCCC1.
What is the InChIKey of 1,6-diisocyanatocyclodecane?
The InChIKey is HCXFHADDLRLZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-9-13-11-5-1-2-6-12(14-10-16)8-4-3-7-11/h11-12H,1-8H2.
What are the key properties of 1,6-diisocyanatocyclodecane?
1,6-diisocyanatocyclodecane has a molecular weight of 222.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatocyclodecane is sourced from PubChem (CID 126756380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).