CID 150550422

C16H13B3O2 — CID 150550422

IUPAC—
SMILES[B][B][B]CC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H13B3O2/c17-19-18-11-14(15(20)12-7-3-1-4-8-12)16(21)13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyOEYBAHUABPXSGL-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.19
Rot. Bonds7

About CID 150550422

CID 150550422 (PubChem CID 150550422) has the molecular formula C16H13B3O2 and a molecular weight of 269.71 g/mol.

Molecular Properties

Compound NameCID 150550422
PubChem CID150550422
Molecular FormulaC16H13B3O2
Molecular Weight269.71 g/mol
Exact Mass270.12
IUPAC Name—
SMILES[B][B][B]CC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H13B3O2/c17-19-18-11-14(15(20)12-7-3-1-4-8-12)16(21)13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyOEYBAHUABPXSGL-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride
CID 158534697
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
4-benzoyl-5-oxo-5-phenylpentanenitrile
CID 25205019
2-(cyclopenta-2,4-dien-1-ylmethyl)-1,3-diphenylpropane-1,3-dione
CID 15564916
sodium 2-benzoylbutanoate
CID 67926417
2-benzoyl-4-bromopent-4-enoic acid
CID 142685520
aluminum tris(2-benzoylbutanoate)
CID 157191981
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
(2R)-4-methyl-1-phenyl-2-prop-2-enylpentane-1,3-dione
CID 101163136
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026

Frequently Asked Questions

What is the IUPAC name of CID 150550422?
The IUPAC name of CID 150550422 (CID 150550422) is not available.
What is the SMILES notation for CID 150550422?
The canonical SMILES for CID 150550422 is [B][B][B]CC(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of CID 150550422?
The InChIKey is OEYBAHUABPXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13B3O2/c17-19-18-11-14(15(20)12-7-3-1-4-8-12)16(21)13-9-5-2-6-10-13/h1-10,14H,11H2.
What are the key properties of CID 150550422?
CID 150550422 has a molecular weight of 269.71 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 150550422 is sourced from PubChem (CID 150550422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).