2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one

C18H17N3O3 — CID 172677792

IUPAC2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one
SMILESCC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O3/c1-18(2,3)12-9-7-11(8-10-12)16-19-15-13(17(22)20-16)5-4-6-14(15)21(23)24/h4-10H,1-3H3,(H,19,20,22)
InChIKeyODVNULDGCIKONH-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.80
Rot. Bonds2

About 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one

2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one (PubChem CID 172677792) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one
PubChem CID172677792
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one
SMILESCC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O3/c1-18(2,3)12-9-7-11(8-10-12)16-19-15-13(17(22)20-16)5-4-6-14(15)21(23)24/h4-10H,1-3H3,(H,19,20,22)
InChIKeyODVNULDGCIKONH-UHFFFAOYSA-N
XLogP3.80
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.80
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-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one (CID 172677792) is 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one is CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one?
The InChIKey is ODVNULDGCIKONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-18(2,3)12-9-7-11(8-10-12)16-19-15-13(17(22)20-16)5-4-6-14(15)21(23)24/h4-10H,1-3H3,(H,19,20,22).
What are the key properties of 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one?
2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one has a molecular weight of 323.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 172677792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).