5,9-diisocyanatononanoic acid

C11H16N2O4 — CID 88800623

IUPAC5,9-diisocyanatononanoic acid
SMILESO=C=NCCCCC(CCCC(=O)O)N=C=O
InChIInChI=1S/C11H16N2O4/c14-8-12-7-2-1-4-10(13-9-15)5-3-6-11(16)17/h10H,1-7H2,(H,16,17)
InChIKeyBFZRFHDKASJZDF-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.45
Rot. Bonds10

About 5,9-diisocyanatononanoic acid

5,9-diisocyanatononanoic acid (PubChem CID 88800623) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5,9-diisocyanatononanoic acid.

Molecular Properties

Compound Name5,9-diisocyanatononanoic acid
PubChem CID88800623
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name5,9-diisocyanatononanoic acid
SMILESO=C=NCCCCC(CCCC(=O)O)N=C=O
InChIInChI=1S/C11H16N2O4/c14-8-12-7-2-1-4-10(13-9-15)5-3-6-11(16)17/h10H,1-7H2,(H,16,17)
InChIKeyBFZRFHDKASJZDF-UHFFFAOYSA-N
XLogP1.45
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

19-isocyanatononadecanoic acid
CID 87686800
(7S)-1,7-diisocyanatoundecane
CID 89383286
acetyl 4,9-diisocyanatononanoate
CID 174681384
9,19-diisocyanatononadec-1-ene
CID 88776266
1,1,5-triisocyanatopentane
CID 134346461
1,6-diisocyanatohexane;propanedioic acid
CID 161161665
11-isocyanatododecanoic acid
CID 21452299
2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate
CID 91384616
4-isocyanatohexanoic acid
CID 87061372
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919
10-isocyanatoundecanoic acid;hydrochloride
CID 88827021

Frequently Asked Questions

What is the IUPAC name of 5,9-diisocyanatononanoic acid?
The IUPAC name of 5,9-diisocyanatononanoic acid (CID 88800623) is 5,9-diisocyanatononanoic acid.
What is the SMILES notation for 5,9-diisocyanatononanoic acid?
The canonical SMILES for 5,9-diisocyanatononanoic acid is O=C=NCCCCC(CCCC(=O)O)N=C=O.
What is the InChIKey of 5,9-diisocyanatononanoic acid?
The InChIKey is BFZRFHDKASJZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c14-8-12-7-2-1-4-10(13-9-15)5-3-6-11(16)17/h10H,1-7H2,(H,16,17).
What are the key properties of 5,9-diisocyanatononanoic acid?
5,9-diisocyanatononanoic acid has a molecular weight of 240.26 g/mol, XLogP of 1.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-diisocyanatononanoic acid is sourced from PubChem (CID 88800623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).