4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione

C15H13N3O5 — CID 157439553

IUPAC4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
SMILES[2H]C([2H])([2H])c1nc2cccc([N+](=O)[O-])c2c(=O)n1C1CCC(=O)CC1=O
InChIInChI=1S/C15H13N3O5/c1-8-16-10-3-2-4-12(18(22)23)14(10)15(21)17(8)11-6-5-9(19)7-13(11)20/h2-4,11H,5-7H2,1H3/i1D3
InChIKeyQHXXOQWYQMBCDY-FIBGUPNXSA-N
MW318.30 g/mol
LogP1.48
Rot. Bonds3

About 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione

4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione (PubChem CID 157439553) has the molecular formula C15H13N3O5 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
PubChem CID157439553
Molecular FormulaC15H13N3O5
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
SMILES[2H]C([2H])([2H])c1nc2cccc([N+](=O)[O-])c2c(=O)n1C1CCC(=O)CC1=O
InChIInChI=1S/C15H13N3O5/c1-8-16-10-3-2-4-12(18(22)23)14(10)15(21)17(8)11-6-5-9(19)7-13(11)20/h2-4,11H,5-7H2,1H3/i1D3
InChIKeyQHXXOQWYQMBCDY-FIBGUPNXSA-N
XLogP1.48
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144585990
(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 90336474
4-[5-amino-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,5,5-trideuteriocyclohexane-1,3-dione
CID 159872674
4-[5-amino-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]-6-deuteriocyclohexane-1,3-dione
CID 148685894
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
4-[5-amino-6,7,8-trideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 158844427
4-(5-amino-6,7,8-trideuterio-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 159872530
4-[5-amino-6-deuterio-2-(deuteriomethyl)-4-oxoquinazolin-3-yl]-4-deuteriocyclohexane-1,3-dione
CID 148685798
4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 159878493
4-[5-amino-8-deuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-5,5,6-trideuteriocyclohexane-1,3-dione
CID 159872482
3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144586036
4-[7-fluoro-2-methyl-4-oxo-5-(propan-2-ylamino)quinazolin-3-yl]cyclohexane-1,3-dione
CID 157289548

Frequently Asked Questions

What is the IUPAC name of 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione (CID 157439553) is 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione is [2H]C([2H])([2H])c1nc2cccc([N+](=O)[O-])c2c(=O)n1C1CCC(=O)CC1=O.
What is the InChIKey of 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione?
The InChIKey is QHXXOQWYQMBCDY-FIBGUPNXSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-8-16-10-3-2-4-12(18(22)23)14(10)15(21)17(8)11-6-5-9(19)7-13(11)20/h2-4,11H,5-7H2,1H3/i1D3.
What are the key properties of 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione?
4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione has a molecular weight of 318.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157439553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).