CID 174108998

C12H7B2BrO7 — CID 174108998

IUPAC—
SMILES[B]c1c([B])c(-c2c(O)c(O)c(Br)c(O)c2O)c(O)c(O)c1O
InChIInChI=1S/C12H7B2BrO7/c13-3-1(6(16)12(22)9(19)4(3)14)2-7(17)10(20)5(15)11(21)8(2)18/h16-22H
InChIKeyMURDZVIQGNKWEL-UHFFFAOYSA-N
MW364.71 g/mol
LogP-0.36
Rot. Bonds1

About CID 174108998

CID 174108998 (PubChem CID 174108998) has the molecular formula C12H7B2BrO7 and a molecular weight of 364.71 g/mol.

Molecular Properties

Compound NameCID 174108998
PubChem CID174108998
Molecular FormulaC12H7B2BrO7
Molecular Weight364.71 g/mol
Exact Mass363.96
IUPAC Name—
SMILES[B]c1c([B])c(-c2c(O)c(O)c(Br)c(O)c2O)c(O)c(O)c1O
InChIInChI=1S/C12H7B2BrO7/c13-3-1(6(16)12(22)9(19)4(3)14)2-7(17)10(20)5(15)11(21)8(2)18/h16-22H
InChIKeyMURDZVIQGNKWEL-UHFFFAOYSA-N
XLogP-0.36
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.71
LogP ≤ 5-0.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174108998?
The IUPAC name of CID 174108998 (CID 174108998) is not available.
What is the SMILES notation for CID 174108998?
The canonical SMILES for CID 174108998 is [B]c1c([B])c(-c2c(O)c(O)c(Br)c(O)c2O)c(O)c(O)c1O.
What is the InChIKey of CID 174108998?
The InChIKey is MURDZVIQGNKWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7B2BrO7/c13-3-1(6(16)12(22)9(19)4(3)14)2-7(17)10(20)5(15)11(21)8(2)18/h16-22H.
What are the key properties of CID 174108998?
CID 174108998 has a molecular weight of 364.71 g/mol, XLogP of -0.36, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174108998 is sourced from PubChem (CID 174108998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).