carbamoyl(ethyl)azanium tetrafluoroborate

C3H9BF4N2O — CID 173333726

IUPACcarbamoyl(ethyl)azanium tetrafluoroborate
SMILESCC[NH2+]C(N)=O.F[B-](F)(F)F
InChIInChI=1S/C3H8N2O.BF4/c1-2-5-3(4)6;2-1(3,4)5/h2H2,1H3,(H3,4,5,6);/q;-1/p+1
InChIKeyWWNGFIHAFUDJBO-UHFFFAOYSA-O
MW175.92 g/mol
LogP-0.05
Rot. Bonds1

About carbamoyl(ethyl)azanium tetrafluoroborate

carbamoyl(ethyl)azanium tetrafluoroborate (PubChem CID 173333726) has the molecular formula C3H9BF4N2O and a molecular weight of 175.92 g/mol. Its IUPAC name is carbamoyl(ethyl)azanium tetrafluoroborate.

Molecular Properties

Compound Namecarbamoyl(ethyl)azanium tetrafluoroborate
PubChem CID173333726
Molecular FormulaC3H9BF4N2O
Molecular Weight175.92 g/mol
Exact Mass176.07
IUPAC Namecarbamoyl(ethyl)azanium tetrafluoroborate
SMILESCC[NH2+]C(N)=O.F[B-](F)(F)F
InChIInChI=1S/C3H8N2O.BF4/c1-2-5-3(4)6;2-1(3,4)5/h2H2,1H3,(H3,4,5,6);/q;-1/p+1
InChIKeyWWNGFIHAFUDJBO-UHFFFAOYSA-O
XLogP-0.05
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.92
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamoyl(ethyl)azanium tetrafluoroborate?
The IUPAC name of carbamoyl(ethyl)azanium tetrafluoroborate (CID 173333726) is carbamoyl(ethyl)azanium tetrafluoroborate.
What is the SMILES notation for carbamoyl(ethyl)azanium tetrafluoroborate?
The canonical SMILES for carbamoyl(ethyl)azanium tetrafluoroborate is CC[NH2+]C(N)=O.F[B-](F)(F)F.
What is the InChIKey of carbamoyl(ethyl)azanium tetrafluoroborate?
The InChIKey is WWNGFIHAFUDJBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H8N2O.BF4/c1-2-5-3(4)6;2-1(3,4)5/h2H2,1H3,(H3,4,5,6);/q;-1/p+1.
What are the key properties of carbamoyl(ethyl)azanium tetrafluoroborate?
carbamoyl(ethyl)azanium tetrafluoroborate has a molecular weight of 175.92 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl(ethyl)azanium tetrafluoroborate is sourced from PubChem (CID 173333726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).