4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol

C17H14N2O2 — CID 761631

IUPAC4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol
SMILESOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O
InChIInChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H
InChIKeyRBGFUFBYYJRGBW-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.79
Rot. Bonds1

About 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol

4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol (PubChem CID 761631) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol
PubChem CID761631
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol
SMILESOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O
InChIInChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H
InChIKeyRBGFUFBYYJRGBW-UHFFFAOYSA-N
XLogP3.79
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol (CID 761631) is 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol is Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O.
What is the InChIKey of 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol?
The InChIKey is RBGFUFBYYJRGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H.
What are the key properties of 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol?
4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol has a molecular weight of 278.31 g/mol, XLogP of 3.79, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 761631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).