CID 157492366

C8H11B2O2 — CID 157492366

IUPAC—
SMILESCCc1ccccc1B(O)O.[B]
InChIInChI=1S/C8H11BO2.B/c1-2-7-5-3-4-6-8(7)9(10)11;/h3-6,10-11H,2H2,1H3;
InChIKeyBXKVTGBEBSWLME-UHFFFAOYSA-N
MW160.80 g/mol
LogP-0.45
Rot. Bonds2

About CID 157492366

CID 157492366 (PubChem CID 157492366) has the molecular formula C8H11B2O2 and a molecular weight of 160.80 g/mol.

Molecular Properties

Compound NameCID 157492366
PubChem CID157492366
Molecular FormulaC8H11B2O2
Molecular Weight160.80 g/mol
Exact Mass161.09
IUPAC Name—
SMILESCCc1ccccc1B(O)O.[B]
InChIInChI=1S/C8H11BO2.B/c1-2-7-5-3-4-6-8(7)9(10)11;/h3-6,10-11H,2H2,1H3;
InChIKeyBXKVTGBEBSWLME-UHFFFAOYSA-N
XLogP-0.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.80
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid
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[2-(aminomethyl)phenyl]boronic acid;hydrochloride
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(2-ethylphenyl)-diphenylborane
CID 141154731
CID 89227224
CID 89227224
[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970480
1,2-diethylbenzene;hydrobromide
CID 174973685
[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid
CID 90141675
2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid
CID 67121053
[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid
CID 63457430
[2-(pentylsulfanylmethyl)phenyl]boronic acid
CID 107754344
(2R)-2-amino-3-(2-boronophenyl)propanoic acid
CID 131503499
carbonic acid;1,2-diethylbenzene
CID 89388803

Frequently Asked Questions

What is the IUPAC name of CID 157492366?
The IUPAC name of CID 157492366 (CID 157492366) is not available.
What is the SMILES notation for CID 157492366?
The canonical SMILES for CID 157492366 is CCc1ccccc1B(O)O.[B].
What is the InChIKey of CID 157492366?
The InChIKey is BXKVTGBEBSWLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO2.B/c1-2-7-5-3-4-6-8(7)9(10)11;/h3-6,10-11H,2H2,1H3;.
What are the key properties of CID 157492366?
CID 157492366 has a molecular weight of 160.80 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157492366 is sourced from PubChem (CID 157492366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).