CID 174080879

C11H11B2NO3 — CID 174080879

IUPAC—
SMILES[B]C([B])NC(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11B2NO3/c1-6(14-11(12)13)10(15)7-2-3-8-9(4-7)17-5-16-8/h2-4,6,11,14H,5H2,1H3
InChIKeyKTBVNTPLHJAVRE-UHFFFAOYSA-N
MW226.84 g/mol
LogP0.20
Rot. Bonds4

About CID 174080879

CID 174080879 (PubChem CID 174080879) has the molecular formula C11H11B2NO3 and a molecular weight of 226.84 g/mol.

Molecular Properties

Compound NameCID 174080879
PubChem CID174080879
Molecular FormulaC11H11B2NO3
Molecular Weight226.84 g/mol
Exact Mass227.09
IUPAC Name—
SMILES[B]C([B])NC(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11B2NO3/c1-6(14-11(12)13)10(15)7-2-3-8-9(4-7)17-5-16-8/h2-4,6,11,14H,5H2,1H3
InChIKeyKTBVNTPLHJAVRE-UHFFFAOYSA-N
XLogP0.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.84
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
CID 174080892
CID 174080892
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide
CID 168990094
CID 174080937
CID 174080937
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
CID 174080903
CID 174080903

Frequently Asked Questions

What is the IUPAC name of CID 174080879?
The IUPAC name of CID 174080879 (CID 174080879) is not available.
What is the SMILES notation for CID 174080879?
The canonical SMILES for CID 174080879 is [B]C([B])NC(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of CID 174080879?
The InChIKey is KTBVNTPLHJAVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11B2NO3/c1-6(14-11(12)13)10(15)7-2-3-8-9(4-7)17-5-16-8/h2-4,6,11,14H,5H2,1H3.
What are the key properties of CID 174080879?
CID 174080879 has a molecular weight of 226.84 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080879 is sourced from PubChem (CID 174080879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).