2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one

C14H10N2O3 — CID 135501581

IUPAC2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C14H10N2O3/c17-11-6-5-8(7-12(11)18)13-15-10-4-2-1-3-9(10)14(19)16-13/h1-7,17-18H,(H,15,16,19)
InChIKeyVQZGOTKVGJAWAS-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.00
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one

2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one (PubChem CID 135501581) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one
PubChem CID135501581
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(O)c(O)c2)nc2ccccc12
InChIInChI=1S/C14H10N2O3/c17-11-6-5-8(7-12(11)18)13-15-10-4-2-1-3-9(10)14(19)16-13/h1-7,17-18H,(H,15,16,19)
InChIKeyVQZGOTKVGJAWAS-UHFFFAOYSA-N
XLogP2.00
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one (CID 135501581) is 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(O)c(O)c2)nc2ccccc12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one?
The InChIKey is VQZGOTKVGJAWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c17-11-6-5-8(7-12(11)18)13-15-10-4-2-1-3-9(10)14(19)16-13/h1-7,17-18H,(H,15,16,19).
What are the key properties of 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one?
2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one has a molecular weight of 254.25 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135501581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).