2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid

C11H13N3O5 — CID 23166624

IUPAC2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid
SMILESCC(N=C=O)C(CCCCN=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C11H13N3O5/c1-9(13-7-16)11(10(18)19,14-8-17)4-2-3-5-12-6-15/h9H,2-5H2,1H3,(H,18,19)
InChIKeyVAIXIFAJYGUPKH-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.38
Rot. Bonds9

About 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid

2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid (PubChem CID 23166624) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid.

Molecular Properties

Compound Name2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid
PubChem CID23166624
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid
SMILESCC(N=C=O)C(CCCCN=C=O)(N=C=O)C(=O)O
InChIInChI=1S/C11H13N3O5/c1-9(13-7-16)11(10(18)19,14-8-17)4-2-3-5-12-6-15/h9H,2-5H2,1H3,(H,18,19)
InChIKeyVAIXIFAJYGUPKH-UHFFFAOYSA-N
XLogP0.38
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid?
The IUPAC name of 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid (CID 23166624) is 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid.
What is the SMILES notation for 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid?
The canonical SMILES for 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid is CC(N=C=O)C(CCCCN=C=O)(N=C=O)C(=O)O.
What is the InChIKey of 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid?
The InChIKey is VAIXIFAJYGUPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-9(13-7-16)11(10(18)19,14-8-17)4-2-3-5-12-6-15/h9H,2-5H2,1H3,(H,18,19).
What are the key properties of 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid?
2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diisocyanato-2-(1-isocyanatoethyl)hexanoic acid is sourced from PubChem (CID 23166624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).