1,6-diisocyanatohexane;1,5-diisocyanatopentane

C15H22N4O4 — CID 23110384

IUPAC1,6-diisocyanatohexane;1,5-diisocyanatopentane
SMILESO=C=NCCCCCCN=C=O.O=C=NCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C7H10N2O2/c11-7-9-5-3-1-2-4-6-10-8-12;10-6-8-4-2-1-3-5-9-7-11/h1-6H2;1-5H2
InChIKeyDHNGGXUJNNJHLT-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.05
Rot. Bonds13

About 1,6-diisocyanatohexane;1,5-diisocyanatopentane

1,6-diisocyanatohexane;1,5-diisocyanatopentane (PubChem CID 23110384) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;1,5-diisocyanatopentane.

Molecular Properties

Compound Name1,6-diisocyanatohexane;1,5-diisocyanatopentane
PubChem CID23110384
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name1,6-diisocyanatohexane;1,5-diisocyanatopentane
SMILESO=C=NCCCCCCN=C=O.O=C=NCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C7H10N2O2/c11-7-9-5-3-1-2-4-6-10-8-12;10-6-8-4-2-1-3-5-9-7-11/h1-6H2;1-5H2
InChIKeyDHNGGXUJNNJHLT-UHFFFAOYSA-N
XLogP2.05
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1-bromo-12-isocyanatododecane
CID 88839405
1-fluoro-6-isocyanatohexane
CID 83854345
1-chloro-7-isocyanatoheptane
CID 19019022
1-fluoro-14-isocyanatotetradecane
CID 171060665
14-isocyanatotetradecan-1-ol
CID 87683620
1-isocyanatodotriacontane
CID 87857577
9-isocyanatononan-1-ol
CID 87686288
13-isocyanatotridecan-1-ol
CID 87683685
1-chloro-9-isocyanatononane
CID 154333872
1-fluoro-12-isocyanatododecane
CID 171060670

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanatohexane;1,5-diisocyanatopentane?
The IUPAC name of 1,6-diisocyanatohexane;1,5-diisocyanatopentane (CID 23110384) is 1,6-diisocyanatohexane;1,5-diisocyanatopentane.
What is the SMILES notation for 1,6-diisocyanatohexane;1,5-diisocyanatopentane?
The canonical SMILES for 1,6-diisocyanatohexane;1,5-diisocyanatopentane is O=C=NCCCCCCN=C=O.O=C=NCCCCCN=C=O.
What is the InChIKey of 1,6-diisocyanatohexane;1,5-diisocyanatopentane?
The InChIKey is DHNGGXUJNNJHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C7H10N2O2/c11-7-9-5-3-1-2-4-6-10-8-12;10-6-8-4-2-1-3-5-9-7-11/h1-6H2;1-5H2.
What are the key properties of 1,6-diisocyanatohexane;1,5-diisocyanatopentane?
1,6-diisocyanatohexane;1,5-diisocyanatopentane has a molecular weight of 322.37 g/mol, XLogP of 2.05, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane;1,5-diisocyanatopentane is sourced from PubChem (CID 23110384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).