CID 174064834

C11H12B2O3 — CID 174064834

IUPAC—
SMILES[B]C1([B])Oc2ccc(CC(O)CC)cc2O1
InChIInChI=1S/C11H12B2O3/c1-2-8(14)5-7-3-4-9-10(6-7)16-11(12,13)15-9/h3-4,6,8,14H,2,5H2,1H3
InChIKeyJXHKAFZHJADZLN-UHFFFAOYSA-N
MW213.84 g/mol
LogP0.72
Rot. Bonds3

About CID 174064834

CID 174064834 (PubChem CID 174064834) has the molecular formula C11H12B2O3 and a molecular weight of 213.84 g/mol.

Molecular Properties

Compound NameCID 174064834
PubChem CID174064834
Molecular FormulaC11H12B2O3
Molecular Weight213.84 g/mol
Exact Mass214.10
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(CC(O)CC)cc2O1
InChIInChI=1S/C11H12B2O3/c1-2-8(14)5-7-3-4-9-10(6-7)16-11(12,13)15-9/h3-4,6,8,14H,2,5H2,1H3
InChIKeyJXHKAFZHJADZLN-UHFFFAOYSA-N
XLogP0.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.84
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 169149591
CID 169149591
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol
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5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
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4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
(2S)-1-(4-methylphenyl)butan-2-ol
CID 39236000
(2R)-1-(4-methylphenyl)butan-2-ol
CID 39235998
5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 21192325
1-(3-ethylphenyl)butan-2-ol
CID 91658604
1-anthracen-2-ylbutan-2-ol
CID 141488114
(2R)-1-[4-(diethylamino)phenyl]butan-2-ol
CID 94776154

Frequently Asked Questions

What is the IUPAC name of CID 174064834?
The IUPAC name of CID 174064834 (CID 174064834) is not available.
What is the SMILES notation for CID 174064834?
The canonical SMILES for CID 174064834 is [B]C1([B])Oc2ccc(CC(O)CC)cc2O1.
What is the InChIKey of CID 174064834?
The InChIKey is JXHKAFZHJADZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12B2O3/c1-2-8(14)5-7-3-4-9-10(6-7)16-11(12,13)15-9/h3-4,6,8,14H,2,5H2,1H3.
What are the key properties of CID 174064834?
CID 174064834 has a molecular weight of 213.84 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064834 is sourced from PubChem (CID 174064834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).