oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol

C15H16N2O5 — CID 126459990

IUPACoxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol
SMILESO=C(O)C(=O)O.Oc1ccccc1CNCc1ccccn1
InChIInChI=1S/C13H14N2O.C2H2O4/c16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;3-1(4)2(5)6/h1-8,14,16H,9-10H2;(H,3,4)(H,5,6)
InChIKeyGXYAHPXCFWTCPF-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.23
Rot. Bonds4

About oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol

oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol (PubChem CID 126459990) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Nameoxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol
PubChem CID126459990
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nameoxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol
SMILESO=C(O)C(=O)O.Oc1ccccc1CNCc1ccccn1
InChIInChI=1S/C13H14N2O.C2H2O4/c16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;3-1(4)2(5)6/h1-8,14,16H,9-10H2;(H,3,4)(H,5,6)
InChIKeyGXYAHPXCFWTCPF-UHFFFAOYSA-N
XLogP1.23
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol?
The IUPAC name of oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol (CID 126459990) is oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol.
What is the SMILES notation for oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol?
The canonical SMILES for oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol is O=C(O)C(=O)O.Oc1ccccc1CNCc1ccccn1.
What is the InChIKey of oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol?
The InChIKey is GXYAHPXCFWTCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C2H2O4/c16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;3-1(4)2(5)6/h1-8,14,16H,9-10H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol?
oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol has a molecular weight of 304.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[(pyridin-2-ylmethylamino)methyl]phenol is sourced from PubChem (CID 126459990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).