CID 174080959

C11H11B2NO3 — CID 174080959

IUPAC—
SMILES[B]CN[C@@H](C)C(=O)c1ccc2c(c1)OC([B])O2
InChIInChI=1S/C11H11B2NO3/c1-6(14-5-12)10(15)7-2-3-8-9(4-7)17-11(13)16-8/h2-4,6,11,14H,5H2,1H3/t6-,11?/m0/s1
InChIKeyQKFMYYDNFUQVOG-OCAOPBLFSA-N
MW226.84 g/mol
LogP0.20
Rot. Bonds4

About CID 174080959

CID 174080959 (PubChem CID 174080959) has the molecular formula C11H11B2NO3 and a molecular weight of 226.84 g/mol.

Molecular Properties

Compound NameCID 174080959
PubChem CID174080959
Molecular FormulaC11H11B2NO3
Molecular Weight226.84 g/mol
Exact Mass227.09
IUPAC Name—
SMILES[B]CN[C@@H](C)C(=O)c1ccc2c(c1)OC([B])O2
InChIInChI=1S/C11H11B2NO3/c1-6(14-5-12)10(15)7-2-3-8-9(4-7)17-11(13)16-8/h2-4,6,11,14H,5H2,1H3/t6-,11?/m0/s1
InChIKeyQKFMYYDNFUQVOG-OCAOPBLFSA-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

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CID 174080920
CID 174080917
CID 174080917
CID 174080915
CID 174080915
CID 174080886
CID 174080886
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 82100587
CID 174080892
CID 174080892
CID 174080879
CID 174080879
2-[2-(dimethylamino)ethylamino]-1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
CID 82261920
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
CID 168990016
2-[2-(dimethylamino)ethylamino]-1-(4-fluorophenyl)propan-1-one
CID 82100482

Frequently Asked Questions

What is the IUPAC name of CID 174080959?
The IUPAC name of CID 174080959 (CID 174080959) is not available.
What is the SMILES notation for CID 174080959?
The canonical SMILES for CID 174080959 is [B]CN[C@@H](C)C(=O)c1ccc2c(c1)OC([B])O2.
What is the InChIKey of CID 174080959?
The InChIKey is QKFMYYDNFUQVOG-OCAOPBLFSA-N. The full InChI is InChI=1S/C11H11B2NO3/c1-6(14-5-12)10(15)7-2-3-8-9(4-7)17-11(13)16-8/h2-4,6,11,14H,5H2,1H3/t6-,11?/m0/s1.
What are the key properties of CID 174080959?
CID 174080959 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 174080959 is sourced from PubChem (CID 174080959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).