2-(1,4-dioxane-2-carbonylamino)benzoic acid

C12H13NO5 — CID 43353060

IUPAC2-(1,4-dioxane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C1COCCO1
InChIInChI=1S/C12H13NO5/c14-11(10-7-17-5-6-18-10)13-9-4-2-1-3-8(9)12(15)16/h1-4,10H,5-7H2,(H,13,14)(H,15,16)
InChIKeyMCUJDIGDQZDZDX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.74
Rot. Bonds3

About 2-(1,4-dioxane-2-carbonylamino)benzoic acid

2-(1,4-dioxane-2-carbonylamino)benzoic acid (PubChem CID 43353060) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(1,4-dioxane-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-(1,4-dioxane-2-carbonylamino)benzoic acid
PubChem CID43353060
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(1,4-dioxane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C1COCCO1
InChIInChI=1S/C12H13NO5/c14-11(10-7-17-5-6-18-10)13-9-4-2-1-3-8(9)12(15)16/h1-4,10H,5-7H2,(H,13,14)(H,15,16)
InChIKeyMCUJDIGDQZDZDX-UHFFFAOYSA-N
XLogP0.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
CID 43359644
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-[2-(2-aminoethylcarbamoyl)phenyl]-1,4-dioxane-2-carboxamide;hydrochloride
CID 120603354
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide
CID 55765938
N-phenylmethoxy-1,4-dioxane-2-carboxamide
CID 60756176
2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid
CID 63112038
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
(2R)-N-[2-(phenylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 7347410
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7248012
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
N-(2-carbamothioylphenyl)oxolane-2-carboxamide
CID 24701220

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxane-2-carbonylamino)benzoic acid?
The IUPAC name of 2-(1,4-dioxane-2-carbonylamino)benzoic acid (CID 43353060) is 2-(1,4-dioxane-2-carbonylamino)benzoic acid.
What is the SMILES notation for 2-(1,4-dioxane-2-carbonylamino)benzoic acid?
The canonical SMILES for 2-(1,4-dioxane-2-carbonylamino)benzoic acid is O=C(O)c1ccccc1NC(=O)C1COCCO1.
What is the InChIKey of 2-(1,4-dioxane-2-carbonylamino)benzoic acid?
The InChIKey is MCUJDIGDQZDZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(10-7-17-5-6-18-10)13-9-4-2-1-3-8(9)12(15)16/h1-4,10H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-(1,4-dioxane-2-carbonylamino)benzoic acid?
2-(1,4-dioxane-2-carbonylamino)benzoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxane-2-carbonylamino)benzoic acid is sourced from PubChem (CID 43353060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).