1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid

C11H11N2O4+ — CID 74720305

IUPAC1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid
SMILESCN1C(=O)C2C=C(C(=O)O)C=CC2=[N+](C)C1=O
InChIInChI=1S/C11H10N2O4/c1-12-8-4-3-6(10(15)16)5-7(8)9(14)13(2)11(12)17/h3-5,7H,1-2H3/p+1
InChIKeyUGMNNNWAIKMUBP-UHFFFAOYSA-O
MW235.22 g/mol
LogP-0.14
Rot. Bonds1

About 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid

1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid (PubChem CID 74720305) has the molecular formula C11H11N2O4+ and a molecular weight of 235.22 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid
PubChem CID74720305
Molecular FormulaC11H11N2O4+
Molecular Weight235.22 g/mol
Exact Mass235.07
IUPAC Name1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid
SMILESCN1C(=O)C2C=C(C(=O)O)C=CC2=[N+](C)C1=O
InChIInChI=1S/C11H10N2O4/c1-12-8-4-3-6(10(15)16)5-7(8)9(14)13(2)11(12)17/h3-5,7H,1-2H3/p+1
InChIKeyUGMNNNWAIKMUBP-UHFFFAOYSA-O
XLogP-0.14
TPSA77.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

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
6-hydroxy-1,3-dimethyl-4aH-quinazolin-1-ium-2,4-dione
CID 73695376
2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid
CID 74662553
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
methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78204917

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid (CID 74720305) is 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid is CN1C(=O)C2C=C(C(=O)O)C=CC2=[N+](C)C1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid?
The InChIKey is UGMNNNWAIKMUBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N2O4/c1-12-8-4-3-6(10(15)16)5-7(8)9(14)13(2)11(12)17/h3-5,7H,1-2H3/p+1.
What are the key properties of 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid?
1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid has a molecular weight of 235.22 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-4aH-quinazolin-1-ium-6-carboxylic acid is sourced from PubChem (CID 74720305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).