5-methyl-2-(oxane-3-carbonylamino)benzoic acid

C14H17NO4 — CID 62761030

IUPAC5-methyl-2-(oxane-3-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)C2CCCOC2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-9-4-5-12(11(7-9)14(17)18)15-13(16)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyIMCIGYUZKQNLCT-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.06
Rot. Bonds3

About 5-methyl-2-(oxane-3-carbonylamino)benzoic acid

5-methyl-2-(oxane-3-carbonylamino)benzoic acid (PubChem CID 62761030) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-methyl-2-(oxane-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(oxane-3-carbonylamino)benzoic acid
PubChem CID62761030
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-methyl-2-(oxane-3-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)C2CCCOC2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-9-4-5-12(11(7-9)14(17)18)15-13(16)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyIMCIGYUZKQNLCT-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxane-3-carbonylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(oxane-3-carbonylamino)benzoic acid (CID 62761030) is 5-methyl-2-(oxane-3-carbonylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(oxane-3-carbonylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(oxane-3-carbonylamino)benzoic acid is Cc1ccc(NC(=O)C2CCCOC2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(oxane-3-carbonylamino)benzoic acid?
The InChIKey is IMCIGYUZKQNLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-4-5-12(11(7-9)14(17)18)15-13(16)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-methyl-2-(oxane-3-carbonylamino)benzoic acid?
5-methyl-2-(oxane-3-carbonylamino)benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxane-3-carbonylamino)benzoic acid is sourced from PubChem (CID 62761030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).