3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one

C18H13N5O4 — CID 46361311

IUPAC3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
SMILESCc1cc(-c2nc(Cn3cnc4ccccc4c3=O)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13N5O4/c1-11-8-12(6-7-15(11)23(25)26)17-20-16(21-27-17)9-22-10-19-14-5-3-2-4-13(14)18(22)24/h2-8,10H,9H2,1H3
InChIKeyAEDUZJAOOUOYBF-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.71
Rot. Bonds4

About 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one

3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one (PubChem CID 46361311) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
PubChem CID46361311
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
SMILESCc1cc(-c2nc(Cn3cnc4ccccc4c3=O)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13N5O4/c1-11-8-12(6-7-15(11)23(25)26)17-20-16(21-27-17)9-22-10-19-14-5-3-2-4-13(14)18(22)24/h2-8,10H,9H2,1H3
InChIKeyAEDUZJAOOUOYBF-UHFFFAOYSA-N
XLogP2.71
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one (CID 46361311) is 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one is Cc1cc(-c2nc(Cn3cnc4ccccc4c3=O)no2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one?
The InChIKey is AEDUZJAOOUOYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-11-8-12(6-7-15(11)23(25)26)17-20-16(21-27-17)9-22-10-19-14-5-3-2-4-13(14)18(22)24/h2-8,10H,9H2,1H3.
What are the key properties of 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one?
3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one has a molecular weight of 363.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 46361311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).