3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C15H13BrN2O3 — CID 61095483

IUPAC3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESNc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1Br
InChIInChI=1S/C15H13BrN2O3/c16-11-3-1-9(7-12(11)17)15(19)18-10-2-4-13-14(8-10)21-6-5-20-13/h1-4,7-8H,5-6,17H2,(H,18,19)
InChIKeyRFZOTJBTIAXWTF-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.05
Rot. Bonds2

About 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 61095483) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID61095483
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESNc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1Br
InChIInChI=1S/C15H13BrN2O3/c16-11-3-1-9(7-12(11)17)15(19)18-10-2-4-13-14(8-10)21-6-5-20-13/h1-4,7-8H,5-6,17H2,(H,18,19)
InChIKeyRFZOTJBTIAXWTF-UHFFFAOYSA-N
XLogP3.05
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 122585498
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 103751678
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide
CID 103751947
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
3-amino-4-bromo-N-(3-bromophenyl)benzamide
CID 61091693
3-amino-4-bromo-N-(3,4-difluorophenyl)benzamide
CID 61090796
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 61095483) is 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is RFZOTJBTIAXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-11-3-1-9(7-12(11)17)15(19)18-10-2-4-13-14(8-10)21-6-5-20-13/h1-4,7-8H,5-6,17H2,(H,18,19).
What are the key properties of 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 349.18 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 61095483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).