3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one

C22H17N3O3 — CID 175460263

IUPAC3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
SMILESCc1cccc2c(=O)n(Cc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H17N3O3/c1-15-6-5-9-19-20(15)23-21(17-10-12-18(13-11-17)25(27)28)24(22(19)26)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyNSYRNIMRIPAJHU-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.33
Rot. Bonds4

About 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one

3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one (PubChem CID 175460263) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
PubChem CID175460263
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
SMILESCc1cccc2c(=O)n(Cc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H17N3O3/c1-15-6-5-9-19-20(15)23-21(17-10-12-18(13-11-17)25(27)28)24(22(19)26)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyNSYRNIMRIPAJHU-UHFFFAOYSA-N
XLogP4.33
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
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

3-benzyl-8-methyl-2-(4-methylphenyl)quinazolin-4-one
CID 175460267
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 23411098
[5-chloro-3-[(4-nitrophenyl)methyl]-2-phenylimidazol-4-yl]methanol
CID 15099361
6-benzyl-7-methyl-3-(4-nitrophenyl)pyrano[3,2-c]pyridine-2,5-dione
CID 10667990
3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
CID 71530455
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
9-benzyl-3,6-dinitrocarbazole
CID 5059102

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one (CID 175460263) is 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one is Cc1cccc2c(=O)n(Cc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is NSYRNIMRIPAJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-15-6-5-9-19-20(15)23-21(17-10-12-18(13-11-17)25(27)28)24(22(19)26)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3.
What are the key properties of 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one?
3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 371.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 175460263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).