2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

C14H11ClN2O3 — CID 46827986

IUPAC2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(c2cc(O)c(O)c(Cl)c2)Nc2ccccc21
InChIInChI=1S/C14H11ClN2O3/c15-9-5-7(6-11(18)12(9)19)13-16-10-4-2-1-3-8(10)14(20)17-13/h1-6,13,16,18-19H,(H,17,20)
InChIKeyOEISUQSKJWYBJS-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.61
Rot. Bonds1

About 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 46827986) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
PubChem CID46827986
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(c2cc(O)c(O)c(Cl)c2)Nc2ccccc21
InChIInChI=1S/C14H11ClN2O3/c15-9-5-7(6-11(18)12(9)19)13-16-10-4-2-1-3-8(10)14(20)17-13/h1-6,13,16,18-19H,(H,17,20)
InChIKeyOEISUQSKJWYBJS-UHFFFAOYSA-N
XLogP2.61
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.61
H-Bond Donors ≤ 54
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-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one (CID 46827986) is 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one is O=C1NC(c2cc(O)c(O)c(Cl)c2)Nc2ccccc21.
What is the InChIKey of 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is OEISUQSKJWYBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-9-5-7(6-11(18)12(9)19)13-16-10-4-2-1-3-8(10)14(20)17-13/h1-6,13,16,18-19H,(H,17,20).
What are the key properties of 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 290.71 g/mol, XLogP of 2.61, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4,5-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 46827986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).