2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid

C17H15NO5 — CID 2991809

IUPAC2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
SMILESCC1Oc2ccccc2OC1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H15NO5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)18-12-7-3-2-6-11(12)17(20)21/h2-10,15H,1H3,(H,18,19)(H,20,21)
InChIKeyYXOJQGBDLMCBMY-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.55
Rot. Bonds3

About 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid

2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid (PubChem CID 2991809) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
PubChem CID2991809
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
SMILESCC1Oc2ccccc2OC1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H15NO5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)18-12-7-3-2-6-11(12)17(20)21/h2-10,15H,1H3,(H,18,19)(H,20,21)
InChIKeyYXOJQGBDLMCBMY-UHFFFAOYSA-N
XLogP2.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7246501
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7379074
2-methyl-N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55464601
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523
(2S,3R)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008387
(2S,3R)-N-(2,6-diethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41077204
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95156221
(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29370840
N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2902385

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid (CID 2991809) is 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid is CC1Oc2ccccc2OC1C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid?
The InChIKey is YXOJQGBDLMCBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)18-12-7-3-2-6-11(12)17(20)21/h2-10,15H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid?
2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 2991809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).