5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid

C14H15NO5 — CID 63020360

IUPAC5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)C2=COCCO2)cc(C(=O)O)c1C
InChIInChI=1S/C14H15NO5/c1-8-5-10(6-11(9(8)2)14(17)18)15-13(16)12-7-19-3-4-20-12/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDPBIWYACYJUNNB-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.83
Rot. Bonds3

About 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid

5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid (PubChem CID 63020360) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid
PubChem CID63020360
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)C2=COCCO2)cc(C(=O)O)c1C
InChIInChI=1S/C14H15NO5/c1-8-5-10(6-11(9(8)2)14(17)18)15-13(16)12-7-19-3-4-20-12/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDPBIWYACYJUNNB-UHFFFAOYSA-N
XLogP1.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
2,3-dimethyl-5-(pyridine-4-carbonylamino)benzoic acid
CID 63021015
N-(2-acetylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 51072460
5-[(5-fluoropyridine-2-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 104638237
3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid
CID 63113038
2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid
CID 63361645
5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 79976429
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
CID 76982183
5-[(3-aminooxolane-3-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 64892399
5-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 63020357
2,3-dimethyl-5-(1,3-thiazole-5-carbonylamino)benzoic acid
CID 114030951

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid (CID 63020360) is 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid is Cc1cc(NC(=O)C2=COCCO2)cc(C(=O)O)c1C.
What is the InChIKey of 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid?
The InChIKey is DPBIWYACYJUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8-5-10(6-11(9(8)2)14(17)18)15-13(16)12-7-19-3-4-20-12/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid?
5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 63020360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).