1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid

C12H14N2O4 — CID 25224323

IUPAC1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
SMILESCOc1ccc(N2CNC(=O)C(C(=O)O)C2)cc1
InChIInChI=1S/C12H14N2O4/c1-18-9-4-2-8(3-5-9)14-6-10(12(16)17)11(15)13-7-14/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCJFJWSZNKIYCJY-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.29
Rot. Bonds3

About 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid

1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid (PubChem CID 25224323) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
PubChem CID25224323
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
SMILESCOc1ccc(N2CNC(=O)C(C(=O)O)C2)cc1
InChIInChI=1S/C12H14N2O4/c1-18-9-4-2-8(3-5-9)14-6-10(12(16)17)11(15)13-7-14/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCJFJWSZNKIYCJY-UHFFFAOYSA-N
XLogP0.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
CID 25224322
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
CID 140843821
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62302561
3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010286
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273
3-(4-methoxyphenyl)-4-oxothiadiazolidine-5-carboxylic acid
CID 82372046
(4-hydroxypiperidin-1-yl)-[(2S)-4-(4-methoxyphenyl)piperazin-2-yl]methanone
CID 124983561

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid (CID 25224323) is 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid is COc1ccc(N2CNC(=O)C(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is CJFJWSZNKIYCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-9-4-2-8(3-5-9)14-6-10(12(16)17)11(15)13-7-14/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid?
1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 25224323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).