CID 174080920

C11H12BNO3 — CID 174080920

IUPAC—
SMILES[B]C1Oc2ccc(C(=O)[C@@H](C)NC)cc2O1
InChIInChI=1S/C11H12BNO3/c1-6(13-2)10(14)7-3-4-8-9(5-7)16-11(12)15-8/h3-6,11,13H,1-2H3/t6-,11?/m1/s1
InChIKeyKVXOJIZIWMWBNO-TZRNXQDGSA-N
MW217.03 g/mol
LogP0.70
Rot. Bonds3

About CID 174080920

CID 174080920 (PubChem CID 174080920) has the molecular formula C11H12BNO3 and a molecular weight of 217.03 g/mol.

Molecular Properties

Compound NameCID 174080920
PubChem CID174080920
Molecular FormulaC11H12BNO3
Molecular Weight217.03 g/mol
Exact Mass217.09
IUPAC Name—
SMILES[B]C1Oc2ccc(C(=O)[C@@H](C)NC)cc2O1
InChIInChI=1S/C11H12BNO3/c1-6(13-2)10(14)7-3-4-8-9(5-7)16-11(12)15-8/h3-6,11,13H,1-2H3/t6-,11?/m1/s1
InChIKeyKVXOJIZIWMWBNO-TZRNXQDGSA-N
XLogP0.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.03
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174080920 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 174080917
CID 174080917
CID 174080959
CID 174080959
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
CID 174080886
CID 174080886
2-(methylamino)-1-(3-methylphenyl)propan-1-one;hydrochloride
CID 71750436
1-[4-(dimethylamino)phenyl]-2-(methylamino)propan-1-one
CID 83971810
CID 174080892
CID 174080892
CID 174080915
CID 174080915
1-(4-tert-butylphenyl)-2-(methylamino)propan-1-one
CID 82100647
CID 174080879
CID 174080879
N,2-dimethyl-1,3-benzodioxole-5-carboxamide
CID 67628394

Frequently Asked Questions

What is the IUPAC name of CID 174080920?
The IUPAC name of CID 174080920 (CID 174080920) is not available.
What is the SMILES notation for CID 174080920?
The canonical SMILES for CID 174080920 is [B]C1Oc2ccc(C(=O)[C@@H](C)NC)cc2O1.
What is the InChIKey of CID 174080920?
The InChIKey is KVXOJIZIWMWBNO-TZRNXQDGSA-N. The full InChI is InChI=1S/C11H12BNO3/c1-6(13-2)10(14)7-3-4-8-9(5-7)16-11(12)15-8/h3-6,11,13H,1-2H3/t6-,11?/m1/s1.
What are the key properties of CID 174080920?
CID 174080920 has a molecular weight of 217.03 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080920 is sourced from PubChem (CID 174080920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).