6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile

C15H14BrN3O2 — CID 175531921

IUPAC6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(C(O)c2cccc(Br)n2)c(CCCO)c1
InChIInChI=1S/C15H14BrN3O2/c16-13-5-1-4-12(19-13)15(21)14-11(3-2-6-20)7-10(8-17)9-18-14/h1,4-5,7,9,15,20-21H,2-3,6H2
InChIKeySZCSHNHUBOMXHP-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.12
Rot. Bonds5

About 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile

6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile (PubChem CID 175531921) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile
PubChem CID175531921
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(C(O)c2cccc(Br)n2)c(CCCO)c1
InChIInChI=1S/C15H14BrN3O2/c16-13-5-1-4-12(19-13)15(21)14-11(3-2-6-20)7-10(8-17)9-18-14/h1,4-5,7,9,15,20-21H,2-3,6H2
InChIKeySZCSHNHUBOMXHP-UHFFFAOYSA-N
XLogP2.12
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile (CID 175531921) is 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile is N#Cc1cnc(C(O)c2cccc(Br)n2)c(CCCO)c1.
What is the InChIKey of 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile?
The InChIKey is SZCSHNHUBOMXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-13-5-1-4-12(19-13)15(21)14-11(3-2-6-20)7-10(8-17)9-18-14/h1,4-5,7,9,15,20-21H,2-3,6H2.
What are the key properties of 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile?
6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile has a molecular weight of 348.20 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(3-hydroxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 175531921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).