1,2,3,6-tetraisocyanatohexane

C10H10N4O4 — CID 91150908

IUPAC1,2,3,6-tetraisocyanatohexane
SMILESO=C=NCCCC(N=C=O)C(CN=C=O)N=C=O
InChIInChI=1S/C10H10N4O4/c15-5-11-3-1-2-9(13-7-17)10(14-8-18)4-12-6-16/h9-10H,1-4H2
InChIKeyYWQPLVNFMNXAHS-UHFFFAOYSA-N
MW250.21 g/mol
LogP-0.15
Rot. Bonds9

About 1,2,3,6-tetraisocyanatohexane

1,2,3,6-tetraisocyanatohexane (PubChem CID 91150908) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 1,2,3,6-tetraisocyanatohexane.

Molecular Properties

Compound Name1,2,3,6-tetraisocyanatohexane
PubChem CID91150908
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name1,2,3,6-tetraisocyanatohexane
SMILESO=C=NCCCC(N=C=O)C(CN=C=O)N=C=O
InChIInChI=1S/C10H10N4O4/c15-5-11-3-1-2-9(13-7-17)10(14-8-18)4-12-6-16/h9-10H,1-4H2
InChIKeyYWQPLVNFMNXAHS-UHFFFAOYSA-N
XLogP-0.15
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.15
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

1,1,5-triisocyanatopentane
CID 134346461
1,1-difluoro-4-isocyanatobutane
CID 84762409
1-isocyanato-4-methylpentane
CID 12705326
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane
CID 175031449
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
CID 57263337
2,3-difluoro-1,8-diisocyanatooctane
CID 89251387
[6-isocyanato-3-(3-isocyanatopropyl)hexan-2-yl]oxysilane
CID 173111967

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetraisocyanatohexane?
The IUPAC name of 1,2,3,6-tetraisocyanatohexane (CID 91150908) is 1,2,3,6-tetraisocyanatohexane.
What is the SMILES notation for 1,2,3,6-tetraisocyanatohexane?
The canonical SMILES for 1,2,3,6-tetraisocyanatohexane is O=C=NCCCC(N=C=O)C(CN=C=O)N=C=O.
What is the InChIKey of 1,2,3,6-tetraisocyanatohexane?
The InChIKey is YWQPLVNFMNXAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c15-5-11-3-1-2-9(13-7-17)10(14-8-18)4-12-6-16/h9-10H,1-4H2.
What are the key properties of 1,2,3,6-tetraisocyanatohexane?
1,2,3,6-tetraisocyanatohexane has a molecular weight of 250.21 g/mol, XLogP of -0.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetraisocyanatohexane is sourced from PubChem (CID 91150908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).