CID 174100339

C13H11B4BrO4 — CID 174100339

IUPAC—
SMILES[B]C1([B])Oc2ccc(OC3CCCCO3)c(Br)c2OC1([B])[B]
InChIInChI=1S/C13H11B4BrO4/c14-12(15)13(16,17)22-11-8(21-12)5-4-7(10(11)18)20-9-3-1-2-6-19-9/h4-5,9H,1-3,6H2
InChIKeyZYHSPQXVTDHCOO-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.11
Rot. Bonds2

About CID 174100339

CID 174100339 (PubChem CID 174100339) has the molecular formula C13H11B4BrO4 and a molecular weight of 354.38 g/mol.

Molecular Properties

Compound NameCID 174100339
PubChem CID174100339
Molecular FormulaC13H11B4BrO4
Molecular Weight354.38 g/mol
Exact Mass354.02
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(OC3CCCCO3)c(Br)c2OC1([B])[B]
InChIInChI=1S/C13H11B4BrO4/c14-12(15)13(16,17)22-11-8(21-12)5-4-7(10(11)18)20-9-3-1-2-6-19-9/h4-5,9H,1-3,6H2
InChIKeyZYHSPQXVTDHCOO-UHFFFAOYSA-N
XLogP1.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 86326828
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2-(3-bromophenoxy)oxane
CID 5067264
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CID 139891830
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CID 121005777
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Frequently Asked Questions

What is the IUPAC name of CID 174100339?
The IUPAC name of CID 174100339 (CID 174100339) is not available.
What is the SMILES notation for CID 174100339?
The canonical SMILES for CID 174100339 is [B]C1([B])Oc2ccc(OC3CCCCO3)c(Br)c2OC1([B])[B].
What is the InChIKey of CID 174100339?
The InChIKey is ZYHSPQXVTDHCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11B4BrO4/c14-12(15)13(16,17)22-11-8(21-12)5-4-7(10(11)18)20-9-3-1-2-6-19-9/h4-5,9H,1-3,6H2.
What are the key properties of CID 174100339?
CID 174100339 has a molecular weight of 354.38 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100339 is sourced from PubChem (CID 174100339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).