1,6-diisocyanatohexane;propanedioic acid

C11H16N2O6 — CID 161161665

IUPAC1,6-diisocyanatohexane;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C3H4O4/c11-7-9-5-3-1-2-4-6-10-8-12;4-2(5)1-3(6)7/h1-6H2;1H2,(H,4,5)(H,6,7)
InChIKeyUPZRGCVQYPSPDX-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.76
Rot. Bonds9

About 1,6-diisocyanatohexane;propanedioic acid

1,6-diisocyanatohexane;propanedioic acid (PubChem CID 161161665) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;propanedioic acid.

Molecular Properties

Compound Name1,6-diisocyanatohexane;propanedioic acid
PubChem CID161161665
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name1,6-diisocyanatohexane;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.C3H4O4/c11-7-9-5-3-1-2-4-6-10-8-12;4-2(5)1-3(6)7/h1-6H2;1H2,(H,4,5)(H,6,7)
InChIKeyUPZRGCVQYPSPDX-UHFFFAOYSA-N
XLogP0.76
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,6-diisocyanatohexane;propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanatohexane;propanedioic acid?
The IUPAC name of 1,6-diisocyanatohexane;propanedioic acid (CID 161161665) is 1,6-diisocyanatohexane;propanedioic acid.
What is the SMILES notation for 1,6-diisocyanatohexane;propanedioic acid?
The canonical SMILES for 1,6-diisocyanatohexane;propanedioic acid is O=C(O)CC(=O)O.O=C=NCCCCCCN=C=O.
What is the InChIKey of 1,6-diisocyanatohexane;propanedioic acid?
The InChIKey is UPZRGCVQYPSPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C3H4O4/c11-7-9-5-3-1-2-4-6-10-8-12;4-2(5)1-3(6)7/h1-6H2;1H2,(H,4,5)(H,6,7).
What are the key properties of 1,6-diisocyanatohexane;propanedioic acid?
1,6-diisocyanatohexane;propanedioic acid has a molecular weight of 272.26 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane;propanedioic acid is sourced from PubChem (CID 161161665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).