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

C12H14N2O3 — CID 105494131

IUPAC2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid
SMILESCC1(c2ccccc2C(=O)O)CCNC(=O)N1
InChIInChI=1S/C12H14N2O3/c1-12(6-7-13-11(17)14-12)9-5-3-2-4-8(9)10(15)16/h2-5H,6-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGZCDFQKRTYYZPL-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.30
Rot. Bonds2

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

2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid (PubChem CID 105494131) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid
PubChem CID105494131
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid
SMILESCC1(c2ccccc2C(=O)O)CCNC(=O)N1
InChIInChI=1S/C12H14N2O3/c1-12(6-7-13-11(17)14-12)9-5-3-2-4-8(9)10(15)16/h2-5H,6-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGZCDFQKRTYYZPL-UHFFFAOYSA-N
XLogP1.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-hydroxypiperidin-4-yl)benzoic acid
CID 105477286
4,4-diphenyl-1,3-diazinan-2-one
CID 23879283
1-[2-[(2R)-2-methylpyrrolidin-2-yl]phenyl]ethanone
CID 124704358
2-(1-chlorocyclobutyl)benzoic acid
CID 174912911
2-hydroxy-3-(2-methyl-1,3-dioxolan-2-yl)benzoic acid
CID 71325821
2-[1-(1-fluoroethyl)cyclopentyl]benzoic acid
CID 84727333
2-(1-isocyanocyclopropyl)benzoic acid
CID 140726071
2-[1-(difluoromethyl)cyclopropyl]benzoic acid
CID 84723372
2-(1-methylcyclopropyl)benzoyl chloride
CID 118196176
2-(1-phenylcyclohexyl)benzoic acid
CID 67822323
1,1-dimethyl-2,3-dihydroindene-4-carboxylic acid
CID 600258
magnesium;phthalic acid;dichloride
CID 22501626

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid?
The IUPAC name of 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid (CID 105494131) is 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid.
What is the SMILES notation for 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid?
The canonical SMILES for 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid is CC1(c2ccccc2C(=O)O)CCNC(=O)N1.
What is the InChIKey of 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid?
The InChIKey is GZCDFQKRTYYZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(6-7-13-11(17)14-12)9-5-3-2-4-8(9)10(15)16/h2-5H,6-7H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid?
2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxo-1,3-diazinan-4-yl)benzoic acid is sourced from PubChem (CID 105494131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).