7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C17H14BrNO5 — CID 54159306

IUPAC7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCc1cc(C(=O)Nc2cc3c(c(C(=O)O)c2)OCCO3)ccc1Br
InChIInChI=1S/C17H14BrNO5/c1-9-6-10(2-3-13(9)18)16(20)19-11-7-12(17(21)22)15-14(8-11)23-4-5-24-15/h2-3,6-8H,4-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyONHLLXYRWZTCCV-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.48
Rot. Bonds3

About 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 54159306) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID54159306
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Name7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCc1cc(C(=O)Nc2cc3c(c(C(=O)O)c2)OCCO3)ccc1Br
InChIInChI=1S/C17H14BrNO5/c1-9-6-10(2-3-13(9)18)16(20)19-11-7-12(17(21)22)15-14(8-11)23-4-5-24-15/h2-3,6-8H,4-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyONHLLXYRWZTCCV-UHFFFAOYSA-N
XLogP3.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid
CID 28671037
4-fluoro-N-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 3457663
4-bromo-N-(3-bromo-5-methylphenyl)-3-methylbenzamide
CID 107583817
4-bromo-3-methyl-N-(4-methylphenyl)benzamide
CID 113396750
4-bromo-N-(3,4-dimethylphenyl)-3-methylbenzamide
CID 113396743
3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 61095483
4-bromo-N-[3-(carbamoylamino)phenyl]-3-methylbenzamide
CID 115769554
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
N-(4-bromo-3-methylphenyl)-3-chloro-4-methylbenzamide
CID 2296154
4-bromo-N-(6-chloro-5-methyl-3-pyridinyl)-3-methylbenzamide
CID 114049068
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
3-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylbenzamide
CID 79466753

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 54159306) is 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is Cc1cc(C(=O)Nc2cc3c(c(C(=O)O)c2)OCCO3)ccc1Br.
What is the InChIKey of 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is ONHLLXYRWZTCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-9-6-10(2-3-13(9)18)16(20)19-11-7-12(17(21)22)15-14(8-11)23-4-5-24-15/h2-3,6-8H,4-5H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 392.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 54159306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).