3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride

C14H15BrClNO3Se — CID 169245718

IUPAC3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride
SMILESO=C(O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIInChI=1S/C14H14BrNO3Se.ClH/c15-11-10-8-9(13(17)18)4-7-16(10)20-12(11)14(19)5-2-1-3-6-14;/h4,7-8,19H,1-3,5-6H2;1H
InChIKeyOLRNKVJFIXHRGS-UHFFFAOYSA-N
MW439.60 g/mol
LogP-0.90
Rot. Bonds2

About 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride

3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride (PubChem CID 169245718) has the molecular formula C14H15BrClNO3Se and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride.

Molecular Properties

Compound Name3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride
PubChem CID169245718
Molecular FormulaC14H15BrClNO3Se
Molecular Weight439.60 g/mol
Exact Mass438.91
IUPAC Name3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride
SMILESO=C(O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-]
InChIInChI=1S/C14H14BrNO3Se.ClH/c15-11-10-8-9(13(17)18)4-7-16(10)20-12(11)14(19)5-2-1-3-6-14;/h4,7-8,19H,1-3,5-6H2;1H
InChIKeyOLRNKVJFIXHRGS-UHFFFAOYSA-N
XLogP-0.90
TPSA61.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride?
The IUPAC name of 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride (CID 169245718) is 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride.
What is the SMILES notation for 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride?
The canonical SMILES for 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride is O=C(O)c1cc[n+]2[se]c(C3(O)CCCCC3)c(Br)c2c1.[Cl-].
What is the InChIKey of 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride?
The InChIKey is OLRNKVJFIXHRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3Se.ClH/c15-11-10-8-9(13(17)18)4-7-16(10)20-12(11)14(19)5-2-1-3-6-14;/h4,7-8,19H,1-3,5-6H2;1H.
What are the key properties of 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride?
3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride has a molecular weight of 439.60 g/mol, XLogP of -0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-hydroxycyclohexyl)-[1,2]selenazolo[2,3-a]pyridin-8-ium-5-carboxylic acid chloride is sourced from PubChem (CID 169245718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).