1,6-diisocyanatohexane;isocyanic acid

C9H13N3O3 — CID 87262478

IUPAC1,6-diisocyanatohexane;isocyanic acid
SMILESN=C=O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.CHNO/c11-7-9-5-3-1-2-4-6-10-8-12;2-1-3/h1-6H2;2H
InChIKeyTULILQAUNXZTQQ-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.12
Rot. Bonds7

About 1,6-diisocyanatohexane;isocyanic acid

1,6-diisocyanatohexane;isocyanic acid (PubChem CID 87262478) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;isocyanic acid.

Molecular Properties

Compound Name1,6-diisocyanatohexane;isocyanic acid
PubChem CID87262478
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1,6-diisocyanatohexane;isocyanic acid
SMILESN=C=O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.CHNO/c11-7-9-5-3-1-2-4-6-10-8-12;2-1-3/h1-6H2;2H
InChIKeyTULILQAUNXZTQQ-UHFFFAOYSA-N
XLogP1.12
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
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;isocyanic acid?
The IUPAC name of 1,6-diisocyanatohexane;isocyanic acid (CID 87262478) is 1,6-diisocyanatohexane;isocyanic acid.
What is the SMILES notation for 1,6-diisocyanatohexane;isocyanic acid?
The canonical SMILES for 1,6-diisocyanatohexane;isocyanic acid is N=C=O.O=C=NCCCCCCN=C=O.
What is the InChIKey of 1,6-diisocyanatohexane;isocyanic acid?
The InChIKey is TULILQAUNXZTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.CHNO/c11-7-9-5-3-1-2-4-6-10-8-12;2-1-3/h1-6H2;2H.
What are the key properties of 1,6-diisocyanatohexane;isocyanic acid?
1,6-diisocyanatohexane;isocyanic acid has a molecular weight of 211.22 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane;isocyanic acid is sourced from PubChem (CID 87262478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).