4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid

C12H14N2O3 — CID 105494158

IUPAC4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid
SMILESCN1CC(c2ccc(C(=O)O)cc2)CNC1=O
InChIInChI=1S/C12H14N2O3/c1-14-7-10(6-13-12(14)17)8-2-4-9(5-3-8)11(15)16/h2-5,10H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeySIIMAGXVZHVDOF-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.12
Rot. Bonds2

About 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid

4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid (PubChem CID 105494158) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid
PubChem CID105494158
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid
SMILESCN1CC(c2ccc(C(=O)O)cc2)CNC1=O
InChIInChI=1S/C12H14N2O3/c1-14-7-10(6-13-12(14)17)8-2-4-9(5-3-8)11(15)16/h2-5,10H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeySIIMAGXVZHVDOF-UHFFFAOYSA-N
XLogP1.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 139913294
4-(1-methylazepan-4-yl)benzoic acid
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4-(4-methylcyclohexyl)benzoic acid
CID 56632428
4-[(4S)-2-oxoimidazolidin-4-yl]benzoic acid
CID 131480890
4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid
CID 125457971
4-(1-methylpiperazin-2-yl)benzoic acid
CID 116989147
4-(4-acetylphenyl)pyrrolidin-2-one
CID 53417765
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
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4-(4-cyclobutylphenyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid?
The IUPAC name of 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid (CID 105494158) is 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid.
What is the SMILES notation for 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid?
The canonical SMILES for 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid is CN1CC(c2ccc(C(=O)O)cc2)CNC1=O.
What is the InChIKey of 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid?
The InChIKey is SIIMAGXVZHVDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14-7-10(6-13-12(14)17)8-2-4-9(5-3-8)11(15)16/h2-5,10H,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid?
4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-oxo-1,3-diazinan-5-yl)benzoic acid is sourced from PubChem (CID 105494158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).