(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C15H12BrNO3 — CID 116591847

IUPAC(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNc1cc(Br)ccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12BrNO3/c16-10-2-3-11(12(17)8-10)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8H,5-6,17H2
InChIKeyBIDVZPJWAWEPQP-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.03
Rot. Bonds2

About (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 116591847) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID116591847
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNc1cc(Br)ccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12BrNO3/c16-10-2-3-11(12(17)8-10)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8H,5-6,17H2
InChIKeyBIDVZPJWAWEPQP-UHFFFAOYSA-N
XLogP3.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 114368459
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 107123644
(2,4-dibromophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 107944745
(2-amino-4-bromophenyl)-(3,4-difluorophenyl)methanone
CID 116591705
(2-amino-4-bromophenyl)-(4-chlorophenyl)methanone
CID 15918246
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60786281
(2-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 106860734
2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 79757453
(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107959811

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 116591847) is (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Nc1cc(Br)ccc1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is BIDVZPJWAWEPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-10-2-3-11(12(17)8-10)15(18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8H,5-6,17H2.
What are the key properties of (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 334.17 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 116591847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).