7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one

C18H12N4O4 — CID 78789148

IUPAC7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ncc(-c2ccccc2)o1
InChIInChI=1S/C18H12N4O4/c23-18-14-7-6-13(22(24)25)8-15(14)20-11-21(18)10-17-19-9-16(26-17)12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyQELJQBYXTMEVMI-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.01
Rot. Bonds4

About 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one

7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one (PubChem CID 78789148) has the molecular formula C18H12N4O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
PubChem CID78789148
Molecular FormulaC18H12N4O4
Molecular Weight348.32 g/mol
Exact Mass348.09
IUPAC Name7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ncc(-c2ccccc2)o1
InChIInChI=1S/C18H12N4O4/c23-18-14-7-6-13(22(24)25)8-15(14)20-11-21(18)10-17-19-9-16(26-17)12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyQELJQBYXTMEVMI-UHFFFAOYSA-N
XLogP3.01
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one?
The IUPAC name of 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one (CID 78789148) is 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one?
The canonical SMILES for 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one is O=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ncc(-c2ccccc2)o1.
What is the InChIKey of 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one?
The InChIKey is QELJQBYXTMEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4/c23-18-14-7-6-13(22(24)25)8-15(14)20-11-21(18)10-17-19-9-16(26-17)12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one?
7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one has a molecular weight of 348.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 78789148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).