CID 174080937

C12H12B3NO3 — CID 174080937

IUPAC—
SMILES[B]C([B])([B])N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12B3NO3/c1-7(16(2)12(13,14)15)11(17)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3
InChIKeyHROKVYCODCBPHO-UHFFFAOYSA-N
MW250.67 g/mol
LogP0.04
Rot. Bonds4

About CID 174080937

CID 174080937 (PubChem CID 174080937) has the molecular formula C12H12B3NO3 and a molecular weight of 250.67 g/mol.

Molecular Properties

Compound NameCID 174080937
PubChem CID174080937
Molecular FormulaC12H12B3NO3
Molecular Weight250.67 g/mol
Exact Mass251.11
IUPAC Name—
SMILES[B]C([B])([B])N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12B3NO3/c1-7(16(2)12(13,14)15)11(17)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3
InChIKeyHROKVYCODCBPHO-UHFFFAOYSA-N
XLogP0.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.67
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174080937 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

N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
CID 174080879
CID 174080879
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
CID 168989796
(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
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyloxane-4-carboxamide
CID 168989886
tert-butyl N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
CID 177118465
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide
CID 168989707

Frequently Asked Questions

What is the IUPAC name of CID 174080937?
The IUPAC name of CID 174080937 (CID 174080937) is not available.
What is the SMILES notation for CID 174080937?
The canonical SMILES for CID 174080937 is [B]C([B])([B])N(C)C(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of CID 174080937?
The InChIKey is HROKVYCODCBPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12B3NO3/c1-7(16(2)12(13,14)15)11(17)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3.
What are the key properties of CID 174080937?
CID 174080937 has a molecular weight of 250.67 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080937 is sourced from PubChem (CID 174080937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).