ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate

C18H17N3O5 — CID 134915248

IUPACethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2NC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c1-2-26-17(22)11-16-14-5-3-4-6-15(14)19-18(23)20(16)12-7-9-13(10-8-12)21(24)25/h3-10,16H,2,11H2,1H3,(H,19,23)
InChIKeyINCNJQLGRMYZGR-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.64
Rot. Bonds5

About ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate

ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 134915248) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID134915248
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Nameethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2NC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O5/c1-2-26-17(22)11-16-14-5-3-4-6-15(14)19-18(23)20(16)12-7-9-13(10-8-12)21(24)25/h3-10,16H,2,11H2,1H3,(H,19,23)
InChIKeyINCNJQLGRMYZGR-UHFFFAOYSA-N
XLogP3.64
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
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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Related Compounds

3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 15005737
Methyl 2-[2-(5-aminopentylimino)-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971402
Ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 122196185
Propyl 1-ethyl-6-methyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2867295
Butyl 2-[3-(4-fluorophenyl)-2-sulfanylidene-1,4-dihydroquinazolin-4-yl]acetate
CID 139224999
Butyl 2-(6-fluoro-3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139225008
Methyl 1-benzyl-6-methyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3095888
ethyl 4-[(1-carbamoyl-3,4-dihydro-2H-quinolin-7-yl)amino]cyclohexane-1-carboxylate
CID 122147219
Methyl 2-[3-(4-fluorophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
CID 15831703
Methanol;methyl 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate
CID 145629834
methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate
CID 170783614
Ethyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10968918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate (CID 134915248) is ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate is CCOC(=O)CC1c2ccccc2NC(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is INCNJQLGRMYZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-2-26-17(22)11-16-14-5-3-4-6-15(14)19-18(23)20(16)12-7-9-13(10-8-12)21(24)25/h3-10,16H,2,11H2,1H3,(H,19,23).
What are the key properties of ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate?
ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 355.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 134915248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).