4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide

C13H13N3O — CID 54004083

IUPAC4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(O)c2ccccn2)cc1
InChIInChI=1S/C13H13N3O/c14-13(15)10-6-4-9(5-7-10)12(17)11-3-1-2-8-16-11/h1-8,12,17H,(H3,14,15)
InChIKeyPFNXCQXIIUSDMA-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.45
Rot. Bonds3

About 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide

4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide (PubChem CID 54004083) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide
PubChem CID54004083
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(O)c2ccccn2)cc1
InChIInChI=1S/C13H13N3O/c14-13(15)10-6-4-9(5-7-10)12(17)11-3-1-2-8-16-11/h1-8,12,17H,(H3,14,15)
InChIKeyPFNXCQXIIUSDMA-UHFFFAOYSA-N
XLogP1.45
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide?
The IUPAC name of 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide (CID 54004083) is 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(O)c2ccccn2)cc1.
What is the InChIKey of 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide?
The InChIKey is PFNXCQXIIUSDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-13(15)10-6-4-9(5-7-10)12(17)11-3-1-2-8-16-11/h1-8,12,17H,(H3,14,15).
What are the key properties of 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide?
4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide has a molecular weight of 227.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(pyridin-2-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 54004083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).