3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid

C11H10N2O4 — CID 75063486

IUPAC3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
SMILESCCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O
InChIInChI=1S/C11H10N2O4/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5,7H,2H2,1H3,(H,15,16)
InChIKeyZGTVONXUMAOHTJ-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.61
Rot. Bonds2

About 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid

3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid (PubChem CID 75063486) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
PubChem CID75063486
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
SMILESCCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O
InChIInChI=1S/C11H10N2O4/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5,7H,2H2,1H3,(H,15,16)
InChIKeyZGTVONXUMAOHTJ-UHFFFAOYSA-N
XLogP0.61
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid?
The IUPAC name of 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid (CID 75063486) is 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid.
What is the SMILES notation for 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid?
The canonical SMILES for 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid is CCN1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O.
What is the InChIKey of 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid?
The InChIKey is ZGTVONXUMAOHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5,7H,2H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid?
3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid is sourced from PubChem (CID 75063486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).