bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid

C15H18N4O9 — CID 175056292

IUPACbis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
SMILESO=C=NCCCCC(N=C=O)C(=O)O.O=C=NCCOC(=O)OCCN=C=O
InChIInChI=1S/C8H10N2O4.C7H8N2O5/c11-5-9-4-2-1-3-7(8(13)14)10-6-12;10-5-8-1-3-13-7(12)14-4-2-9-6-11/h7H,1-4H2,(H,13,14);1-4H2
InChIKeyGJBOZUSGCJNFGI-UHFFFAOYSA-N
MW398.33 g/mol
LogP0.09
Rot. Bonds13

About bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid

bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid (PubChem CID 175056292) has the molecular formula C15H18N4O9 and a molecular weight of 398.33 g/mol. Its IUPAC name is bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid.

Molecular Properties

Compound Namebis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
PubChem CID175056292
Molecular FormulaC15H18N4O9
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Namebis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
SMILESO=C=NCCCCC(N=C=O)C(=O)O.O=C=NCCOC(=O)OCCN=C=O
InChIInChI=1S/C8H10N2O4.C7H8N2O5/c11-5-9-4-2-1-3-7(8(13)14)10-6-12;10-5-8-1-3-13-7(12)14-4-2-9-6-11/h7H,1-4H2,(H,13,14);1-4H2
InChIKeyGJBOZUSGCJNFGI-UHFFFAOYSA-N
XLogP0.09
TPSA190.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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Related Compounds

ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
iodomethyl 2,6-diisocyanatohexanoate
CID 167158170
5,9-diisocyanatononanoic acid
CID 88800623
phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene
CID 175844389
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
CID 20603651
1,1,5-triisocyanatopentane
CID 134346461
6-(2-azidoethoxyamino)-2-isocyanatohexanoic acid
CID 139434887
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
2-isocyanatobutanedioic acid
CID 18517516
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate
CID 91384616

Frequently Asked Questions

What is the IUPAC name of bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid?
The IUPAC name of bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid (CID 175056292) is bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid.
What is the SMILES notation for bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid?
The canonical SMILES for bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid is O=C=NCCCCC(N=C=O)C(=O)O.O=C=NCCOC(=O)OCCN=C=O.
What is the InChIKey of bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid?
The InChIKey is GJBOZUSGCJNFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4.C7H8N2O5/c11-5-9-4-2-1-3-7(8(13)14)10-6-12;10-5-8-1-3-13-7(12)14-4-2-9-6-11/h7H,1-4H2,(H,13,14);1-4H2.
What are the key properties of bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid?
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid has a molecular weight of 398.33 g/mol, XLogP of 0.09, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid is sourced from PubChem (CID 175056292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).