3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one

C21H17N3O3 — CID 54779306

IUPAC3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2[N+](=O)[O-])N1Cc1ccccc1
InChIInChI=1S/C21H17N3O3/c25-21-16-10-4-6-12-18(16)22-20(17-11-5-7-13-19(17)24(26)27)23(21)14-15-8-2-1-3-9-15/h1-13,20,22H,14H2
InChIKeyXIWOMHDTMJBMDE-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.36
Rot. Bonds4

About 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one

3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 54779306) has the molecular formula C21H17N3O3 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID54779306
Molecular FormulaC21H17N3O3
Molecular Weight359.38 g/mol
Exact Mass359.13
IUPAC Name3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2[N+](=O)[O-])N1Cc1ccccc1
InChIInChI=1S/C21H17N3O3/c25-21-16-10-4-6-12-18(16)22-20(17-11-5-7-13-19(17)24(26)27)23(21)14-15-8-2-1-3-9-15/h1-13,20,22H,14H2
InChIKeyXIWOMHDTMJBMDE-UHFFFAOYSA-N
XLogP4.36
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 54779306) is 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2ccccc2[N+](=O)[O-])N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is XIWOMHDTMJBMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-21-16-10-4-6-12-18(16)22-20(17-11-5-7-13-19(17)24(26)27)23(21)14-15-8-2-1-3-9-15/h1-13,20,22H,14H2.
What are the key properties of 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 359.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54779306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).