4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one

C21H21N3O4 — CID 21327508

IUPAC4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one
SMILESCc1ccc(-c2nc(=O)n(CC3CCCCO3)c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C21H21N3O4/c1-14-5-7-15(8-6-14)20-18-12-16(24(26)27)9-10-19(18)23(21(25)22-20)13-17-4-2-3-11-28-17/h5-10,12,17H,2-4,11,13H2,1H3
InChIKeyFFFNVKIPEGKLGE-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.85
Rot. Bonds4

About 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one

4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one (PubChem CID 21327508) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one
PubChem CID21327508
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one
SMILESCc1ccc(-c2nc(=O)n(CC3CCCCO3)c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C21H21N3O4/c1-14-5-7-15(8-6-14)20-18-12-16(24(26)27)9-10-19(18)23(21(25)22-20)13-17-4-2-3-11-28-17/h5-10,12,17H,2-4,11,13H2,1H3
InChIKeyFFFNVKIPEGKLGE-UHFFFAOYSA-N
XLogP3.85
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one?
The IUPAC name of 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one (CID 21327508) is 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one.
What is the SMILES notation for 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one?
The canonical SMILES for 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one is Cc1ccc(-c2nc(=O)n(CC3CCCCO3)c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one?
The InChIKey is FFFNVKIPEGKLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-5-7-15(8-6-14)20-18-12-16(24(26)27)9-10-19(18)23(21(25)22-20)13-17-4-2-3-11-28-17/h5-10,12,17H,2-4,11,13H2,1H3.
What are the key properties of 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one?
4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one has a molecular weight of 379.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one is sourced from PubChem (CID 21327508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).