2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid

C12H12N2O4 — CID 74662553

IUPAC2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid
SMILESCC(C)N1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O
InChIInChI=1S/C12H12N2O4/c1-6(2)14-10(15)8-4-3-7(11(16)17)5-9(8)13-12(14)18/h3-6,8H,1-2H3,(H,16,17)
InChIKeyLPILSDITLWFCIH-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.00
Rot. Bonds2

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

2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid (PubChem CID 74662553) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid
PubChem CID74662553
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid
SMILESCC(C)N1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O
InChIInChI=1S/C12H12N2O4/c1-6(2)14-10(15)8-4-3-7(11(16)17)5-9(8)13-12(14)18/h3-6,8H,1-2H3,(H,16,17)
InChIKeyLPILSDITLWFCIH-UHFFFAOYSA-N
XLogP1.00
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5aR,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 51703751
(5aS,12aS)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 51703753
(5aR,12aR)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 51703755
(5aS,12aR)-12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 51703757
12-oxo-6,7,8,9,10,12a-hexahydro-5aH-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 56726590
methyl 2,4-dioxo-3-pentyl-4aH-quinazoline-7-carboxylate
CID 73886042
3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid
CID 74531718
1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid
CID 74720305
3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
CID 75063486
3-(3-methylbutyl)-2,4-dioxo-4aH-quinazoline-7-carboxylic acid
CID 75086117
3-methyl-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid
CID 77520190
3-ethyl-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylic acid
CID 77520201

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid (CID 74662553) is 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid is CC(C)N1C(=O)N=C2C=C(C(=O)O)C=CC2C1=O.
What is the InChIKey of 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid?
The InChIKey is LPILSDITLWFCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-6(2)14-10(15)8-4-3-7(11(16)17)5-9(8)13-12(14)18/h3-6,8H,1-2H3,(H,16,17).
What are the key properties of 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid?
2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid is sourced from PubChem (CID 74662553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).