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

C12H10BrNO5 — CID 63113038

IUPAC3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid
SMILESO=C(Nc1c(Br)cccc1C(=O)O)C1=COCCO1
InChIInChI=1S/C12H10BrNO5/c13-8-3-1-2-7(12(16)17)10(8)14-11(15)9-6-18-4-5-19-9/h1-3,6H,4-5H2,(H,14,15)(H,16,17)
InChIKeyVYJGIHQXZYWTMX-UHFFFAOYSA-N
MW328.12 g/mol
LogP1.97
Rot. Bonds3

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

3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid (PubChem CID 63113038) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid
PubChem CID63113038
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Name3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid
SMILESO=C(Nc1c(Br)cccc1C(=O)O)C1=COCCO1
InChIInChI=1S/C12H10BrNO5/c13-8-3-1-2-7(12(16)17)10(8)14-11(15)9-6-18-4-5-19-9/h1-3,6H,4-5H2,(H,14,15)(H,16,17)
InChIKeyVYJGIHQXZYWTMX-UHFFFAOYSA-N
XLogP1.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 60793250
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18081378
N-(2-acetylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 51072460
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
CID 63112917
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654
3-bromo-2-(thiophene-2-carbonylamino)benzoic acid
CID 63113001
3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
CID 63112961
N-(2-bromo-5-fluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 103753527
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
N-(3-fluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 26086552
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid (CID 63113038) is 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid is O=C(Nc1c(Br)cccc1C(=O)O)C1=COCCO1.
What is the InChIKey of 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid?
The InChIKey is VYJGIHQXZYWTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5/c13-8-3-1-2-7(12(16)17)10(8)14-11(15)9-6-18-4-5-19-9/h1-3,6H,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid?
3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid has a molecular weight of 328.12 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid is sourced from PubChem (CID 63113038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).