CID 174080915

C11H10B3NO3 — CID 174080915

IUPAC—
SMILES[B]CN[C@H](C)C(=O)c1ccc2c(c1)OC([B])([B])O2
InChIInChI=1S/C11H10B3NO3/c1-6(15-5-12)10(16)7-2-3-8-9(4-7)18-11(13,14)17-8/h2-4,6,15H,5H2,1H3/t6-/m1/s1
InChIKeyWTKUMKHHJHSXAS-ZCFIWIBFSA-N
MW236.64 g/mol
LogP-0.31
Rot. Bonds4

About CID 174080915

CID 174080915 (PubChem CID 174080915) has the molecular formula C11H10B3NO3 and a molecular weight of 236.64 g/mol.

Molecular Properties

Compound NameCID 174080915
PubChem CID174080915
Molecular FormulaC11H10B3NO3
Molecular Weight236.64 g/mol
Exact Mass237.09
IUPAC Name—
SMILES[B]CN[C@H](C)C(=O)c1ccc2c(c1)OC([B])([B])O2
InChIInChI=1S/C11H10B3NO3/c1-6(15-5-12)10(16)7-2-3-8-9(4-7)18-11(13,14)17-8/h2-4,6,15H,5H2,1H3/t6-/m1/s1
InChIKeyWTKUMKHHJHSXAS-ZCFIWIBFSA-N
XLogP-0.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.64
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174080915 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174080959
CID 174080959
CID 174080892
CID 174080892
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
CID 174080920
CID 174080920
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 82100587
CID 174080917
CID 174080917
CID 174080879
CID 174080879
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one
CID 82261755
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
CID 116998327
1-(4-ethylphenyl)-2-(2-methoxyethylamino)propan-1-one
CID 82100246
2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
CID 168990016

Frequently Asked Questions

What is the IUPAC name of CID 174080915?
The IUPAC name of CID 174080915 (CID 174080915) is not available.
What is the SMILES notation for CID 174080915?
The canonical SMILES for CID 174080915 is [B]CN[C@H](C)C(=O)c1ccc2c(c1)OC([B])([B])O2.
What is the InChIKey of CID 174080915?
The InChIKey is WTKUMKHHJHSXAS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10B3NO3/c1-6(15-5-12)10(16)7-2-3-8-9(4-7)18-11(13,14)17-8/h2-4,6,15H,5H2,1H3/t6-/m1/s1.
What are the key properties of CID 174080915?
CID 174080915 has a molecular weight of 236.64 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080915 is sourced from PubChem (CID 174080915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).