CID 155723310

C18H11BBrNO7 — CID 155723310

IUPAC—
SMILES[B]c1c(O)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(C#N)c3)c(C(C)O)oc12
InChIInChI=1S/C18H11BBrNO7/c1-5(22)17-9(10-14(25)16(27)15(26)11(19)18(10)28-17)13(24)6-2-7(4-21)12(23)8(20)3-6/h2-3,5,22-23,25-27H,1H3
InChIKeyZMHYGBCDHSIXTK-UHFFFAOYSA-N
MW444.00 g/mol
LogP1.97
Rot. Bonds3

About CID 155723310

CID 155723310 (PubChem CID 155723310) has the molecular formula C18H11BBrNO7 and a molecular weight of 444.00 g/mol.

Molecular Properties

Compound NameCID 155723310
PubChem CID155723310
Molecular FormulaC18H11BBrNO7
Molecular Weight444.00 g/mol
Exact Mass442.98
IUPAC Name—
SMILES[B]c1c(O)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(C#N)c3)c(C(C)O)oc12
InChIInChI=1S/C18H11BBrNO7/c1-5(22)17-9(10-14(25)16(27)15(26)11(19)18(10)28-17)13(24)6-2-7(4-21)12(23)8(20)3-6/h2-3,5,22-23,25-27H,1H3
InChIKeyZMHYGBCDHSIXTK-UHFFFAOYSA-N
XLogP1.97
TPSA155.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
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3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of CID 155723310?
The IUPAC name of CID 155723310 (CID 155723310) is not available.
What is the SMILES notation for CID 155723310?
The canonical SMILES for CID 155723310 is [B]c1c(O)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(C#N)c3)c(C(C)O)oc12.
What is the InChIKey of CID 155723310?
The InChIKey is ZMHYGBCDHSIXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BBrNO7/c1-5(22)17-9(10-14(25)16(27)15(26)11(19)18(10)28-17)13(24)6-2-7(4-21)12(23)8(20)3-6/h2-3,5,22-23,25-27H,1H3.
What are the key properties of CID 155723310?
CID 155723310 has a molecular weight of 444.00 g/mol, XLogP of 1.97, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155723310 is sourced from PubChem (CID 155723310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).