CID 169304928

C17H22BNO2 — CID 169304928

IUPAC—
SMILES[B]c1ccc2c(C(=O)OCC(C)C)cn(CC(C)C)c2c1
InChIInChI=1S/C17H22BNO2/c1-11(2)8-19-9-15(17(20)21-10-12(3)4)14-6-5-13(18)7-16(14)19/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyDJMYCEMBNRPXKY-UHFFFAOYSA-N
MW283.18 g/mol
LogP2.90
Rot. Bonds5

About CID 169304928

CID 169304928 (PubChem CID 169304928) has the molecular formula C17H22BNO2 and a molecular weight of 283.18 g/mol.

Molecular Properties

Compound NameCID 169304928
PubChem CID169304928
Molecular FormulaC17H22BNO2
Molecular Weight283.18 g/mol
Exact Mass283.17
IUPAC Name—
SMILES[B]c1ccc2c(C(=O)OCC(C)C)cn(CC(C)C)c2c1
InChIInChI=1S/C17H22BNO2/c1-11(2)8-19-9-15(17(20)21-10-12(3)4)14-6-5-13(18)7-16(14)19/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyDJMYCEMBNRPXKY-UHFFFAOYSA-N
XLogP2.90
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 169304570
CID 169304570
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]ethanone
CID 169304816
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 166911872
[2-(methylamino)-2-oxoethyl] 1-(2-methylpropyl)indole-3-carboxylate
CID 87020117
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone
CID 169304742
ethyl 5-bromo-1-[2-(2-methylpropoxy)-2-oxoethyl]indole-3-carboxylate
CID 167491697
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
CID 165391085
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
6-(2-fluorophenyl)-1-(2-methylpropyl)indole-3-carboxylic acid
CID 172674811
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]acetamide
CID 166911742

Frequently Asked Questions

What is the IUPAC name of CID 169304928?
The IUPAC name of CID 169304928 (CID 169304928) is not available.
What is the SMILES notation for CID 169304928?
The canonical SMILES for CID 169304928 is [B]c1ccc2c(C(=O)OCC(C)C)cn(CC(C)C)c2c1.
What is the InChIKey of CID 169304928?
The InChIKey is DJMYCEMBNRPXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO2/c1-11(2)8-19-9-15(17(20)21-10-12(3)4)14-6-5-13(18)7-16(14)19/h5-7,9,11-12H,8,10H2,1-4H3.
What are the key properties of CID 169304928?
CID 169304928 has a molecular weight of 283.18 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169304928 is sourced from PubChem (CID 169304928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).