4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid

C12H13NO4 — CID 82513246

IUPAC4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCOCC1=O
InChIInChI=1S/C12H13NO4/c1-8-2-3-9(12(15)16)6-10(8)13-4-5-17-7-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeySJLZIFARGWRFAR-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.06
Rot. Bonds2

About 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid

4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid (PubChem CID 82513246) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid
PubChem CID82513246
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCOCC1=O
InChIInChI=1S/C12H13NO4/c1-8-2-3-9(12(15)16)6-10(8)13-4-5-17-7-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeySJLZIFARGWRFAR-UHFFFAOYSA-N
XLogP1.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid?
The IUPAC name of 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid (CID 82513246) is 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid is Cc1ccc(C(=O)O)cc1N1CCOCC1=O.
What is the InChIKey of 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid?
The InChIKey is SJLZIFARGWRFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8-2-3-9(12(15)16)6-10(8)13-4-5-17-7-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid?
4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-oxomorpholin-4-yl)benzoic acid is sourced from PubChem (CID 82513246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).