3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid

C13H16N2O3 — CID 21091661

IUPAC3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid
SMILESCc1ccc(CN2C(=O)NCCC2C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-9-2-4-10(5-3-9)8-15-11(12(16)17)6-7-14-13(15)18/h2-5,11H,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyFQLIGYXHPWFNRM-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.36
Rot. Bonds3

About 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid

3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid (PubChem CID 21091661) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid
PubChem CID21091661
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid
SMILESCc1ccc(CN2C(=O)NCCC2C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-9-2-4-10(5-3-9)8-15-11(12(16)17)6-7-14-13(15)18/h2-5,11H,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyFQLIGYXHPWFNRM-UHFFFAOYSA-N
XLogP1.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid (CID 21091661) is 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid is Cc1ccc(CN2C(=O)NCCC2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid?
The InChIKey is FQLIGYXHPWFNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-2-4-10(5-3-9)8-15-11(12(16)17)6-7-14-13(15)18/h2-5,11H,6-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid?
3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 21091661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).