1-cyanatopropyl 2,5-dicyanatopentanoate

C11H13N3O5 — CID 146513957

IUPAC1-cyanatopropyl 2,5-dicyanatopentanoate
SMILESCCC(OC#N)OC(=O)C(CCCOC#N)OC#N
InChIInChI=1S/C11H13N3O5/c1-2-10(18-8-14)19-11(15)9(17-7-13)4-3-5-16-6-12/h9-10H,2-5H2,1H3
InChIKeyFGQVFIVJGBVJSG-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.91
Rot. Bonds9

About 1-cyanatopropyl 2,5-dicyanatopentanoate

1-cyanatopropyl 2,5-dicyanatopentanoate (PubChem CID 146513957) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-cyanatopropyl 2,5-dicyanatopentanoate.

Molecular Properties

Compound Name1-cyanatopropyl 2,5-dicyanatopentanoate
PubChem CID146513957
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name1-cyanatopropyl 2,5-dicyanatopentanoate
SMILESCCC(OC#N)OC(=O)C(CCCOC#N)OC#N
InChIInChI=1S/C11H13N3O5/c1-2-10(18-8-14)19-11(15)9(17-7-13)4-3-5-16-6-12/h9-10H,2-5H2,1H3
InChIKeyFGQVFIVJGBVJSG-UHFFFAOYSA-N
XLogP0.91
TPSA125.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate
CID 146514007
ethyl 2,6-dicyanatohexanoate
CID 118634131
3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
CID 146514002
2-cyanatoethyl 2,6-dicyanatohexanoate
CID 139335827
2-cyanatooctanoic acid
CID 146513999
2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate
CID 146513939
1-propoxypropyl 2-cyano-2-methoxyacetate
CID 20514541
4-(cyanatomethyl)octyl cyanate
CID 166683935
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
2-cyanato-4-ethylsulfanylbutanoic acid
CID 146514055
4-isocyanatononadecyl cyanate
CID 162472649
1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate
CID 141087939

Frequently Asked Questions

What is the IUPAC name of 1-cyanatopropyl 2,5-dicyanatopentanoate?
The IUPAC name of 1-cyanatopropyl 2,5-dicyanatopentanoate (CID 146513957) is 1-cyanatopropyl 2,5-dicyanatopentanoate.
What is the SMILES notation for 1-cyanatopropyl 2,5-dicyanatopentanoate?
The canonical SMILES for 1-cyanatopropyl 2,5-dicyanatopentanoate is CCC(OC#N)OC(=O)C(CCCOC#N)OC#N.
What is the InChIKey of 1-cyanatopropyl 2,5-dicyanatopentanoate?
The InChIKey is FGQVFIVJGBVJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-2-10(18-8-14)19-11(15)9(17-7-13)4-3-5-16-6-12/h9-10H,2-5H2,1H3.
What are the key properties of 1-cyanatopropyl 2,5-dicyanatopentanoate?
1-cyanatopropyl 2,5-dicyanatopentanoate has a molecular weight of 267.24 g/mol, XLogP of 0.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanatopropyl 2,5-dicyanatopentanoate is sourced from PubChem (CID 146513957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).