CID 162387133

C18H14B2Br2O6 — CID 162387133

IUPAC—
SMILESCBr.[B]c1c(O)c(O)c([B])c2c(C(=O)c3ccc(O)c(Br)c3)c(CCO)oc12
InChIInChI=1S/C17H11B2BrO6.CH3Br/c18-12-11-10(14(23)6-1-2-8(22)7(20)5-6)9(3-4-21)26-17(11)13(19)16(25)15(12)24;1-2/h1-2,5,21-22,24-25H,3-4H2;1H3
InChIKeyCTIJJTWYYQJOCD-UHFFFAOYSA-N
MW507.74 g/mol
LogP1.68
Rot. Bonds4

About CID 162387133

CID 162387133 (PubChem CID 162387133) has the molecular formula C18H14B2Br2O6 and a molecular weight of 507.74 g/mol.

Molecular Properties

Compound NameCID 162387133
PubChem CID162387133
Molecular FormulaC18H14B2Br2O6
Molecular Weight507.74 g/mol
Exact Mass505.93
IUPAC Name—
SMILESCBr.[B]c1c(O)c(O)c([B])c2c(C(=O)c3ccc(O)c(Br)c3)c(CCO)oc12
InChIInChI=1S/C17H11B2BrO6.CH3Br/c18-12-11-10(14(23)6-1-2-8(22)7(20)5-6)9(3-4-21)26-17(11)13(19)16(25)15(12)24;1-2/h1-2,5,21-22,24-25H,3-4H2;1H3
InChIKeyCTIJJTWYYQJOCD-UHFFFAOYSA-N
XLogP1.68
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.74
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 155723364
CID 155723364
CID 155723306
CID 155723306
(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone
CID 155723305
CID 155723329
CID 155723329
(3-bromo-4-hydroxyphenyl)-(5-chloro-2-ethyl-1-benzofuran-3-yl)methanone
CID 71512296
CID 155723310
CID 155723310
[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
CID 146659751
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
(3-bromo-4-hydroxyphenyl)-cyclopentylmethanone
CID 12943328
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
(4-bromophenyl)-(3,4-dihydroxyphenyl)methanone
CID 23509276

Frequently Asked Questions

What is the IUPAC name of CID 162387133?
The IUPAC name of CID 162387133 (CID 162387133) is not available.
What is the SMILES notation for CID 162387133?
The canonical SMILES for CID 162387133 is CBr.[B]c1c(O)c(O)c([B])c2c(C(=O)c3ccc(O)c(Br)c3)c(CCO)oc12.
What is the InChIKey of CID 162387133?
The InChIKey is CTIJJTWYYQJOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11B2BrO6.CH3Br/c18-12-11-10(14(23)6-1-2-8(22)7(20)5-6)9(3-4-21)26-17(11)13(19)16(25)15(12)24;1-2/h1-2,5,21-22,24-25H,3-4H2;1H3.
What are the key properties of CID 162387133?
CID 162387133 has a molecular weight of 507.74 g/mol, XLogP of 1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162387133 is sourced from PubChem (CID 162387133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).