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

C11H13N3O5 — CID 118308447

IUPAC2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid
SMILESCC(N=C=O)C(CCCCOC#N)(OC#N)C(=O)O
InChIInChI=1S/C11H13N3O5/c1-9(14-8-15)11(10(16)17,19-7-13)4-2-3-5-18-6-12/h9H,2-5H2,1H3,(H,16,17)
InChIKeyVNKXJOXHALEKFW-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.70
Rot. Bonds9

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

2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid (PubChem CID 118308447) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid.

Molecular Properties

Compound Name2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid
PubChem CID118308447
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid
SMILESCC(N=C=O)C(CCCCOC#N)(OC#N)C(=O)O
InChIInChI=1S/C11H13N3O5/c1-9(14-8-15)11(10(16)17,19-7-13)4-2-3-5-18-6-12/h9H,2-5H2,1H3,(H,16,17)
InChIKeyVNKXJOXHALEKFW-UHFFFAOYSA-N
XLogP0.70
TPSA132.77 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 ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile
CID 23116146
2-cyanato-2-methylpropanoic acid
CID 142089488
4-isocyanatononadecyl cyanate
CID 162472649
[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
CID 176726503
2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
propyl (2S)-2-isocyanatopropanoate
CID 165446416
propyl 2-isocyanatopropanoate
CID 87128241
hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid
CID 175941066
butyl 2-isocyanato-3-methylbutanoate
CID 89171487
6-(2,2-difluoroethoxy)-2,2-dimethylhexanoic acid
CID 106714392
(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141231791
2,2-dimethyl-6-(2-methylpentoxy)hexanoic acid
CID 106714417

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid?
The IUPAC name of 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid (CID 118308447) is 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid.
What is the SMILES notation for 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid?
The canonical SMILES for 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid is CC(N=C=O)C(CCCCOC#N)(OC#N)C(=O)O.
What is the InChIKey of 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid?
The InChIKey is VNKXJOXHALEKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-9(14-8-15)11(10(16)17,19-7-13)4-2-3-5-18-6-12/h9H,2-5H2,1H3,(H,16,17).
What are the key properties of 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid?
2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyanato-2-(1-isocyanatoethyl)hexanoic acid is sourced from PubChem (CID 118308447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).