(2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one

C18H13N3O5 — CID 997738

IUPAC(2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O
InChIInChI=1S/C18H13N3O5/c22-18-13-6-1-2-7-14(13)19-17(20(18)23)16-9-8-15(26-16)11-4-3-5-12(10-11)21(24)25/h1-10,17,19,23H/t17-/m1/s1
InChIKeyQXURFQSYEYFVLP-QGZVFWFLSA-N
MW351.32 g/mol
LogP3.81
Rot. Bonds3

About (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one

(2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one (PubChem CID 997738) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
PubChem CID997738
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name(2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O
InChIInChI=1S/C18H13N3O5/c22-18-13-6-1-2-7-14(13)19-17(20(18)23)16-9-8-15(26-16)11-4-3-5-12(10-11)21(24)25/h1-10,17,19,23H/t17-/m1/s1
InChIKeyQXURFQSYEYFVLP-QGZVFWFLSA-N
XLogP3.81
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-2-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 997735
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
2-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 4032556
2-[5-(3-chlorophenyl)furan-2-yl]-3-oxido-1,2-dihydroquinazolin-4-one
CID 4744926
(2R)-2-[5-(2-nitrophenyl)furan-2-yl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 999793
2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4789027
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
(2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012114
3-(2-propan-2-ylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 4919242
(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064113
3-(4-fluorophenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2857755

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one (CID 997738) is (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O.
What is the InChIKey of (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one?
The InChIKey is QXURFQSYEYFVLP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-18-13-6-1-2-7-14(13)19-17(20(18)23)16-9-8-15(26-16)11-4-3-5-12(10-11)21(24)25/h1-10,17,19,23H/t17-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one?
(2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one has a molecular weight of 351.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[5-(3-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 997738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).