6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one

C20H21N3O3 — CID 11152333

IUPAC6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
SMILESCC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C20H21N3O3/c1-12(2)14-5-7-15(8-6-14)19-17-11-16(23(25)26)9-10-18(17)22(13(3)4)20(24)21-19/h5-13H,1-4H3
InChIKeyKHQDZPOCNFBTCY-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.68
Rot. Bonds4

About 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one

6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 11152333) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
PubChem CID11152333
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
SMILESCC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C20H21N3O3/c1-12(2)14-5-7-15(8-6-14)19-17-11-16(23(25)26)9-10-18(17)22(13(3)4)20(24)21-19/h5-13H,1-4H3
InChIKeyKHQDZPOCNFBTCY-UHFFFAOYSA-N
XLogP4.68
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one (CID 11152333) is 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one is CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is KHQDZPOCNFBTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)14-5-7-15(8-6-14)19-17-11-16(23(25)26)9-10-18(17)22(13(3)4)20(24)21-19/h5-13H,1-4H3.
What are the key properties of 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 351.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 11152333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).