4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol

C11H9N3O2 — CID 3473364

IUPAC4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol
SMILESOc1ccc(C=Nc2ncccn2)cc1O
InChIInChI=1S/C11H9N3O2/c15-9-3-2-8(6-10(9)16)7-14-11-12-4-1-5-13-11/h1-7,15-16H
InChIKeyCDJMGILCGGLVJX-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.64
Rot. Bonds2

About 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol

4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol (PubChem CID 3473364) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol
PubChem CID3473364
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol
SMILESOc1ccc(C=Nc2ncccn2)cc1O
InChIInChI=1S/C11H9N3O2/c15-9-3-2-8(6-10(9)16)7-14-11-12-4-1-5-13-11/h1-7,15-16H
InChIKeyCDJMGILCGGLVJX-UHFFFAOYSA-N
XLogP1.64
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol?
The IUPAC name of 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol (CID 3473364) is 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol?
The canonical SMILES for 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol is Oc1ccc(C=Nc2ncccn2)cc1O.
What is the InChIKey of 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol?
The InChIKey is CDJMGILCGGLVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-9-3-2-8(6-10(9)16)7-14-11-12-4-1-5-13-11/h1-7,15-16H.
What are the key properties of 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol?
4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol has a molecular weight of 215.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-yliminomethyl)benzene-1,2-diol is sourced from PubChem (CID 3473364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).