2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid

C16H13NO5 — CID 6490722

IUPAC2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13NO5/c18-15(17-12-4-2-1-3-11(12)16(19)20)10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H,17,18)(H,19,20)
InChIKeyHXGXPXKVLABNON-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.41
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid (PubChem CID 6490722) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
PubChem CID6490722
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13NO5/c18-15(17-12-4-2-1-3-11(12)16(19)20)10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H,17,18)(H,19,20)
InChIKeyHXGXPXKVLABNON-UHFFFAOYSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 51942841
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996589
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948
N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18278681
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26516166
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46542044
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26955394
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26905962
N-[2-(propylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 6457856

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid (CID 6490722) is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid?
The InChIKey is HXGXPXKVLABNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-15(17-12-4-2-1-3-11(12)16(19)20)10-5-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid?
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid has a molecular weight of 299.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 6490722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).