2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid

C12H14N2O3 — CID 73403442

IUPAC2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid
SMILESO=C(O)C1CNC(Cc2ccccc2)NC1=O
InChIInChI=1S/C12H14N2O3/c15-11-9(12(16)17)7-13-10(14-11)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)(H,16,17)
InChIKeyWITBNTDBBZZXSY-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.02
Rot. Bonds3

About 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid

2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid (PubChem CID 73403442) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid
PubChem CID73403442
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid
SMILESO=C(O)C1CNC(Cc2ccccc2)NC1=O
InChIInChI=1S/C12H14N2O3/c15-11-9(12(16)17)7-13-10(14-11)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)(H,16,17)
InChIKeyWITBNTDBBZZXSY-UHFFFAOYSA-N
XLogP-0.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzylpyrrolidine-2-carboxylic acid
CID 14754197
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
methyl 5-benzyl-6-oxopiperazine-2-carboxylate
CID 13057028
(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
2-oxo-6-phenylpiperidine-3-carboxylic acid
CID 71651347
2-[(3S,4S)-4-benzyl-2-oxopyrrolidin-3-yl]acetamide
CID 132539583
3,5-dibenzyl-1,3-diazinane-2,4-dione
CID 136574184
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid (CID 73403442) is 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid is O=C(O)C1CNC(Cc2ccccc2)NC1=O.
What is the InChIKey of 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is WITBNTDBBZZXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-11-9(12(16)17)7-13-10(14-11)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid?
2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 73403442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).