cyanomethyl dipropyl borate

C8H16BNO3 — CID 151454429

IUPACcyanomethyl dipropyl borate
SMILESCCCOB(OCC#N)OCCC
InChIInChI=1S/C8H16BNO3/c1-3-6-11-9(12-7-4-2)13-8-5-10/h3-4,6-8H2,1-2H3
InChIKeyPHDMZNUFLHSICL-UHFFFAOYSA-N
MW185.03 g/mol
LogP1.36
Rot. Bonds8

About cyanomethyl dipropyl borate

cyanomethyl dipropyl borate (PubChem CID 151454429) has the molecular formula C8H16BNO3 and a molecular weight of 185.03 g/mol. Its IUPAC name is cyanomethyl dipropyl borate.

Molecular Properties

Compound Namecyanomethyl dipropyl borate
PubChem CID151454429
Molecular FormulaC8H16BNO3
Molecular Weight185.03 g/mol
Exact Mass185.12
IUPAC Namecyanomethyl dipropyl borate
SMILESCCCOB(OCC#N)OCCC
InChIInChI=1S/C8H16BNO3/c1-3-6-11-9(12-7-4-2)13-8-5-10/h3-4,6-8H2,1-2H3
InChIKeyPHDMZNUFLHSICL-UHFFFAOYSA-N
XLogP1.36
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.03
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dipropoxyboranyl dipropyl borate
CID 141350690
trihexyl borate
CID 21423
2-(2-butoxyethoxy)acetonitrile
CID 29001467
triethyl borate;hydrate
CID 141236748
bis(but-3-ynyl) prop-2-ynyl borate
CID 158817003
butane;propanenitrile
CID 174979809
3-(4-propoxybutoxy)propanenitrile
CID 146175563
tris(2-hexadecoxyethyl) borate
CID 20570243
ethylsulfanyl(dipropoxy)borane
CID 154135738
2-[butoxy(methyl)phosphoryl]oxyacetonitrile
CID 71443697
tridecoxyboronic acid;tridodecyl borate
CID 174050200
butane;oxotin;hydrate
CID 174908567

Frequently Asked Questions

What is the IUPAC name of cyanomethyl dipropyl borate?
The IUPAC name of cyanomethyl dipropyl borate (CID 151454429) is cyanomethyl dipropyl borate.
What is the SMILES notation for cyanomethyl dipropyl borate?
The canonical SMILES for cyanomethyl dipropyl borate is CCCOB(OCC#N)OCCC.
What is the InChIKey of cyanomethyl dipropyl borate?
The InChIKey is PHDMZNUFLHSICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO3/c1-3-6-11-9(12-7-4-2)13-8-5-10/h3-4,6-8H2,1-2H3.
What are the key properties of cyanomethyl dipropyl borate?
cyanomethyl dipropyl borate has a molecular weight of 185.03 g/mol, XLogP of 1.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl dipropyl borate is sourced from PubChem (CID 151454429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).