1,6-diisocyanatohexane;isocyanatocyclohexane

C15H23N3O3 — CID 88803406

IUPAC1,6-diisocyanatohexane;isocyanatocyclohexane
SMILESO=C=NC1CCCCC1.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C7H11NO/c11-7-9-5-3-1-2-4-6-10-8-12;9-6-8-7-4-2-1-3-5-7/h1-6H2;7H,1-5H2
InChIKeyJGIKYASMQZHWOB-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.87
Rot. Bonds8

About 1,6-diisocyanatohexane;isocyanatocyclohexane

1,6-diisocyanatohexane;isocyanatocyclohexane (PubChem CID 88803406) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;isocyanatocyclohexane.

Molecular Properties

Compound Name1,6-diisocyanatohexane;isocyanatocyclohexane
PubChem CID88803406
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1,6-diisocyanatohexane;isocyanatocyclohexane
SMILESO=C=NC1CCCCC1.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C7H11NO/c11-7-9-5-3-1-2-4-6-10-8-12;9-6-8-7-4-2-1-3-5-7/h1-6H2;7H,1-5H2
InChIKeyJGIKYASMQZHWOB-UHFFFAOYSA-N
XLogP2.87
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,6-diisocyanatohexane;isocyanatocyclohexane?
The IUPAC name of 1,6-diisocyanatohexane;isocyanatocyclohexane (CID 88803406) is 1,6-diisocyanatohexane;isocyanatocyclohexane.
What is the SMILES notation for 1,6-diisocyanatohexane;isocyanatocyclohexane?
The canonical SMILES for 1,6-diisocyanatohexane;isocyanatocyclohexane is O=C=NC1CCCCC1.O=C=NCCCCCCN=C=O.
What is the InChIKey of 1,6-diisocyanatohexane;isocyanatocyclohexane?
The InChIKey is JGIKYASMQZHWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C7H11NO/c11-7-9-5-3-1-2-4-6-10-8-12;9-6-8-7-4-2-1-3-5-7/h1-6H2;7H,1-5H2.
What are the key properties of 1,6-diisocyanatohexane;isocyanatocyclohexane?
1,6-diisocyanatohexane;isocyanatocyclohexane has a molecular weight of 293.37 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane;isocyanatocyclohexane is sourced from PubChem (CID 88803406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).