(5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol

C13H12BrN3O2 — CID 159154253

IUPAC(5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol
SMILESOCc1cncc(Br)c1.[C-]#[N+]c1cncc(CO)c1
InChIInChI=1S/C7H6N2O.C6H6BrNO/c1-8-7-2-6(5-10)3-9-4-7;7-6-1-5(4-9)2-8-3-6/h2-4,10H,5H2;1-3,9H,4H2
InChIKeyKJRNNJVZNPFZDB-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.46
Rot. Bonds2

About (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol

(5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol (PubChem CID 159154253) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol
PubChem CID159154253
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name(5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol
SMILESOCc1cncc(Br)c1.[C-]#[N+]c1cncc(CO)c1
InChIInChI=1S/C7H6N2O.C6H6BrNO/c1-8-7-2-6(5-10)3-9-4-7;7-6-1-5(4-9)2-8-3-6/h2-4,10H,5H2;1-3,9H,4H2
InChIKeyKJRNNJVZNPFZDB-UHFFFAOYSA-N
XLogP2.46
TPSA70.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol?
The IUPAC name of (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol (CID 159154253) is (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol.
What is the SMILES notation for (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol?
The canonical SMILES for (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol is OCc1cncc(Br)c1.[C-]#[N+]c1cncc(CO)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol?
The InChIKey is KJRNNJVZNPFZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O.C6H6BrNO/c1-8-7-2-6(5-10)3-9-4-7;7-6-1-5(4-9)2-8-3-6/h2-4,10H,5H2;1-3,9H,4H2.
What are the key properties of (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol?
(5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol has a molecular weight of 322.16 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methanol;(5-isocyano-3-pyridinyl)methanol is sourced from PubChem (CID 159154253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).