CID 157360990

C13H21BNO3 — CID 157360990

IUPAC—
SMILESCOc1nc(C)ccc1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H21BNO3/c1-9-7-8-10(11(15-9)17-6)14-18-13(4,5)12(2,3)16/h7-8,16H,1-6H3
InChIKeyFFRMJJWCQOZHCV-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.21
Rot. Bonds5

About CID 157360990

CID 157360990 (PubChem CID 157360990) has the molecular formula C13H21BNO3 and a molecular weight of 250.13 g/mol.

Molecular Properties

Compound NameCID 157360990
PubChem CID157360990
Molecular FormulaC13H21BNO3
Molecular Weight250.13 g/mol
Exact Mass250.16
IUPAC Name—
SMILESCOc1nc(C)ccc1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H21BNO3/c1-9-7-8-10(11(15-9)17-6)14-18-13(4,5)12(2,3)16/h7-8,16H,1-6H3
InChIKeyFFRMJJWCQOZHCV-UHFFFAOYSA-N
XLogP1.21
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 157360990 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 153293117
CID 153293117
CID 174009392
CID 174009392
CID 156807715
CID 156807715
CID 148869351
CID 148869351
2-methoxy-6-methylpyridine-3-carboxylic acid
CID 22494228
CID 149340390
CID 149340390
CID 171527219
CID 171527219
CID 70951832
CID 70951832
CID 153333104
CID 153333104
CID 90297885
CID 90297885
CID 144627946
CID 144627946
2-methoxy-6-methyl-3-(trifluoromethyl)pyridine
CID 70661653

Frequently Asked Questions

What is the IUPAC name of CID 157360990?
The IUPAC name of CID 157360990 (CID 157360990) is not available.
What is the SMILES notation for CID 157360990?
The canonical SMILES for CID 157360990 is COc1nc(C)ccc1[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 157360990?
The InChIKey is FFRMJJWCQOZHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BNO3/c1-9-7-8-10(11(15-9)17-6)14-18-13(4,5)12(2,3)16/h7-8,16H,1-6H3.
What are the key properties of CID 157360990?
CID 157360990 has a molecular weight of 250.13 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157360990 is sourced from PubChem (CID 157360990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).