ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate

C13H13N3O5 — CID 2239242

IUPACethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate
SMILESCCOC(=O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C13H13N3O5/c1-2-21-12(17)5-6-15-8-14-11-4-3-9(16(19)20)7-10(11)13(15)18/h3-4,7-8H,2,5-6H2,1H3
InChIKeyWONJIRZTJDZEMG-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.26
Rot. Bonds5

About ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate

ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate (PubChem CID 2239242) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate
PubChem CID2239242
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate
SMILESCCOC(=O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C13H13N3O5/c1-2-21-12(17)5-6-15-8-14-11-4-3-9(16(19)20)7-10(11)13(15)18/h3-4,7-8H,2,5-6H2,1H3
InChIKeyWONJIRZTJDZEMG-UHFFFAOYSA-N
XLogP1.26
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate (CID 2239242) is ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate is CCOC(=O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is WONJIRZTJDZEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-21-12(17)5-6-15-8-14-11-4-3-9(16(19)20)7-10(11)13(15)18/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate?
ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 291.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-nitro-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 2239242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).