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

C12H14N2O3 — CID 25224322

IUPAC1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
SMILESCc1ccc(N2CNC(=O)C(C(=O)O)C2)cc1
InChIInChI=1S/C12H14N2O3/c1-8-2-4-9(5-3-8)14-6-10(12(16)17)11(15)13-7-14/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyPOUURDCVHRULFD-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.59
Rot. Bonds2

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

1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid (PubChem CID 25224322) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
PubChem CID25224322
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid
SMILESCc1ccc(N2CNC(=O)C(C(=O)O)C2)cc1
InChIInChI=1S/C12H14N2O3/c1-8-2-4-9(5-3-8)14-6-10(12(16)17)11(15)13-7-14/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyPOUURDCVHRULFD-UHFFFAOYSA-N
XLogP0.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 20632659
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine
CID 95438756
(3R)-2-oxopyrrolidine-3-carboxylic acid
CID 92974819
1-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 62303043
3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83850738
2-methyl-2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346947
4-methyl-3-(4-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 83850732
4-methylazetidine-2-carboxylic acid;1,4-xylene
CID 175179759
(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 166093672
(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
2-[4-(4-methylphenyl)-2,6-dioxopiperazin-1-yl]propanoic acid
CID 82346948

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid (CID 25224322) is 1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid is Cc1ccc(N2CNC(=O)C(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is POUURDCVHRULFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-2-4-9(5-3-8)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-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid?
1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-oxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 25224322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).