2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one

C23H21N3O3 — CID 176687407

IUPAC2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O3/c1-15(2)16-11-13-17(14-12-16)25-22(19-8-4-6-10-21(19)26(28)29)24-20-9-5-3-7-18(20)23(25)27/h3-15,22,24H,1-2H3
InChIKeyJBQNKMAKMPOMNT-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.49
Rot. Bonds4

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

2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 176687407) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID176687407
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O3/c1-15(2)16-11-13-17(14-12-16)25-22(19-8-4-6-10-21(19)26(28)29)24-20-9-5-3-7-18(20)23(25)27/h3-15,22,24H,1-2H3
InChIKeyJBQNKMAKMPOMNT-UHFFFAOYSA-N
XLogP5.49
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.49
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 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one (CID 176687407) is 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one is CC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is JBQNKMAKMPOMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15(2)16-11-13-17(14-12-16)25-22(19-8-4-6-10-21(19)26(28)29)24-20-9-5-3-7-18(20)23(25)27/h3-15,22,24H,1-2H3.
What are the key properties of 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 387.44 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 176687407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).