CID 70907515

C13H14BO2 — CID 70907515

IUPAC—
SMILESC[B]c1cccc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C13H14BO2/c1-14-11-4-2-3-9(5-11)10-6-12(15)8-13(16)7-10/h2-5,10H,6-8H2,1H3
InChIKeyCFEJQZYGNWWCHZ-UHFFFAOYSA-N
MW213.07 g/mol
LogP1.47
Rot. Bonds2

About CID 70907515

CID 70907515 (PubChem CID 70907515) has the molecular formula C13H14BO2 and a molecular weight of 213.07 g/mol.

Molecular Properties

Compound NameCID 70907515
PubChem CID70907515
Molecular FormulaC13H14BO2
Molecular Weight213.07 g/mol
Exact Mass213.11
IUPAC Name—
SMILESC[B]c1cccc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C13H14BO2/c1-14-11-4-2-3-9(5-11)10-6-12(15)8-13(16)7-10/h2-5,10H,6-8H2,1H3
InChIKeyCFEJQZYGNWWCHZ-UHFFFAOYSA-N
XLogP1.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 51.47
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

Benzyl acetone
CID 17355
1,3-Diphenyl-2-propanone
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4-Methyl-1-phenyl-2-pentanone
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3-Benzyl-4-heptanone
CID 5463905
1,1-Diphenylacetone
CID 69907
Vetikon
CID 81898
3-Phenylcyclohexanone
CID 273661
4-Phenylcyclohexanone
CID 78605
Dalbergione
CID 3015195
2,2,4,4-Tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
CID 70584010
1,3-Cyclohexanedione, 5-phenyl-
CID 568962
3-Methyl-5-phenylcyclohex-2-en-1-one
CID 219473

Frequently Asked Questions

What is the IUPAC name of CID 70907515?
The IUPAC name of CID 70907515 (CID 70907515) is not available.
What is the SMILES notation for CID 70907515?
The canonical SMILES for CID 70907515 is C[B]c1cccc(C2CC(=O)CC(=O)C2)c1.
What is the InChIKey of CID 70907515?
The InChIKey is CFEJQZYGNWWCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BO2/c1-14-11-4-2-3-9(5-11)10-6-12(15)8-13(16)7-10/h2-5,10H,6-8H2,1H3.
What are the key properties of CID 70907515?
CID 70907515 has a molecular weight of 213.07 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70907515 is sourced from PubChem (CID 70907515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).