1,4-diisocyanatohexane

C8H12N2O2 — CID 19818715

IUPAC1,4-diisocyanatohexane
SMILESCCC(CCCN=C=O)N=C=O
InChIInChI=1S/C8H12N2O2/c1-2-8(10-7-12)4-3-5-9-6-11/h8H,2-5H2,1H3
InChIKeyLUWZGNOSOQUFAE-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.22
Rot. Bonds6

About 1,4-diisocyanatohexane

1,4-diisocyanatohexane (PubChem CID 19818715) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1,4-diisocyanatohexane.

Molecular Properties

Compound Name1,4-diisocyanatohexane
PubChem CID19818715
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1,4-diisocyanatohexane
SMILESCCC(CCCN=C=O)N=C=O
InChIInChI=1S/C8H12N2O2/c1-2-8(10-7-12)4-3-5-9-6-11/h8H,2-5H2,1H3
InChIKeyLUWZGNOSOQUFAE-UHFFFAOYSA-N
XLogP1.22
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-diisocyanatohexane?
The IUPAC name of 1,4-diisocyanatohexane (CID 19818715) is 1,4-diisocyanatohexane.
What is the SMILES notation for 1,4-diisocyanatohexane?
The canonical SMILES for 1,4-diisocyanatohexane is CCC(CCCN=C=O)N=C=O.
What is the InChIKey of 1,4-diisocyanatohexane?
The InChIKey is LUWZGNOSOQUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-8(10-7-12)4-3-5-9-6-11/h8H,2-5H2,1H3.
What are the key properties of 1,4-diisocyanatohexane?
1,4-diisocyanatohexane has a molecular weight of 168.20 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanatohexane is sourced from PubChem (CID 19818715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).