3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one

C12H13N3O5 — CID 66222357

IUPAC3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
SMILESCOC(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)OC
InChIInChI=1S/C12H13N3O5/c1-19-11(20-2)6-14-7-13-10-4-3-8(15(17)18)5-9(10)12(14)16/h3-5,7,11H,6H2,1-2H3
InChIKeyYNULHTLUAGAHAP-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.92
Rot. Bonds5

About 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one

3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one (PubChem CID 66222357) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
PubChem CID66222357
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
SMILESCOC(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)OC
InChIInChI=1S/C12H13N3O5/c1-19-11(20-2)6-14-7-13-10-4-3-8(15(17)18)5-9(10)12(14)16/h3-5,7,11H,6H2,1-2H3
InChIKeyYNULHTLUAGAHAP-UHFFFAOYSA-N
XLogP0.92
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
CID 65010690
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
CID 7694878
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
CID 7265612
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one?
The IUPAC name of 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one (CID 66222357) is 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one is COC(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one?
The InChIKey is YNULHTLUAGAHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-19-11(20-2)6-14-7-13-10-4-3-8(15(17)18)5-9(10)12(14)16/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one?
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one has a molecular weight of 279.25 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one is sourced from PubChem (CID 66222357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).