ethyl 7-nitro-4-oxoquinazoline-3-carboxylate

C11H9N3O5 — CID 154096608

IUPACethyl 7-nitro-4-oxoquinazoline-3-carboxylate
SMILESCCOC(=O)n1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C11H9N3O5/c1-2-19-11(16)13-6-12-9-5-7(14(17)18)3-4-8(9)10(13)15/h3-6H,2H2,1H3
InChIKeyJOLVPWQDXJQWML-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.31
Rot. Bonds2

About ethyl 7-nitro-4-oxoquinazoline-3-carboxylate

ethyl 7-nitro-4-oxoquinazoline-3-carboxylate (PubChem CID 154096608) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is ethyl 7-nitro-4-oxoquinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-4-oxoquinazoline-3-carboxylate
PubChem CID154096608
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Nameethyl 7-nitro-4-oxoquinazoline-3-carboxylate
SMILESCCOC(=O)n1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C11H9N3O5/c1-2-19-11(16)13-6-12-9-5-7(14(17)18)3-4-8(9)10(13)15/h3-6H,2H2,1H3
InChIKeyJOLVPWQDXJQWML-UHFFFAOYSA-N
XLogP1.31
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.31
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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Related Compounds

N,N-Dimethyl-2,4,6-trinitrobenzamide
CID 541760
7-Nitroquinazolin-4(3H)-one
CID 86222800
1,3-dinitro-11H-pyrido[2,1-b]quinazolin-11-one
CID 2232771
ethyl 3-(6-nitro-4-oxo-3(4H)-quinazolinyl)propanoate
CID 2239242
3-(3-Nitrophenyl)quinazolin-4-one
CID 823518
3-[2-(2-Methylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
CID 3954948
3-[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4571723
3(4H)-Quinazolinecarboxylic acid, 4-oxo-, methyl ester
CID 204460
5-Nitroquinazolin-4-ol
CID 135742246
3-[2-(4-Ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one
CID 2103615
N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2477447
2,4-Dinitrophenyl piperidyl ketone
CID 3096145

Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-4-oxoquinazoline-3-carboxylate?
The IUPAC name of ethyl 7-nitro-4-oxoquinazoline-3-carboxylate (CID 154096608) is ethyl 7-nitro-4-oxoquinazoline-3-carboxylate.
What is the SMILES notation for ethyl 7-nitro-4-oxoquinazoline-3-carboxylate?
The canonical SMILES for ethyl 7-nitro-4-oxoquinazoline-3-carboxylate is CCOC(=O)n1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of ethyl 7-nitro-4-oxoquinazoline-3-carboxylate?
The InChIKey is JOLVPWQDXJQWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c1-2-19-11(16)13-6-12-9-5-7(14(17)18)3-4-8(9)10(13)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 7-nitro-4-oxoquinazoline-3-carboxylate?
ethyl 7-nitro-4-oxoquinazoline-3-carboxylate has a molecular weight of 263.21 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-4-oxoquinazoline-3-carboxylate is sourced from PubChem (CID 154096608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).