(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one

C15H13N3O4 — CID 26490904

IUPAC(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
SMILESCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4/c1-17-14(9-6-7-13(19)12(8-9)18(21)22)16-11-5-3-2-4-10(11)15(17)20/h2-8,14,16,19H,1H3/t14-/m0/s1
InChIKeyUIYLBVZOBVSOTP-AWEZNQCLSA-N
MW299.29 g/mol
LogP2.50
Rot. Bonds2

About (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one

(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one (PubChem CID 26490904) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
PubChem CID26490904
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
SMILESCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4/c1-17-14(9-6-7-13(19)12(8-9)18(21)22)16-11-5-3-2-4-10(11)15(17)20/h2-8,14,16,19H,1H3/t14-/m0/s1
InChIKeyUIYLBVZOBVSOTP-AWEZNQCLSA-N
XLogP2.50
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 42915125
2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 46613871
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
(2R)-2-(4-hydroxy-3-nitrophenyl)-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 9011805
(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011815
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842
(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012094
2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
CID 46803666
2-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 46613480
(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012026
(2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9012057
2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one
CID 47030381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one (CID 26490904) is (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one is CN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one?
The InChIKey is UIYLBVZOBVSOTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-17-14(9-6-7-13(19)12(8-9)18(21)22)16-11-5-3-2-4-10(11)15(17)20/h2-8,14,16,19H,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one?
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one has a molecular weight of 299.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 26490904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).