(3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

C15H11BrClNO3 — CID 115937333

IUPAC(3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESNc1cccc(C(=O)c2cc3c(cc2Br)OCCO3)c1Cl
InChIInChI=1S/C15H11BrClNO3/c16-10-7-13-12(20-4-5-21-13)6-9(10)15(19)8-2-1-3-11(18)14(8)17/h1-3,6-7H,4-5,18H2
InChIKeyAZHNWMJZHYTFHQ-UHFFFAOYSA-N
MW368.61 g/mol
LogP3.69
Rot. Bonds2

About (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

(3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (PubChem CID 115937333) has the molecular formula C15H11BrClNO3 and a molecular weight of 368.61 g/mol. Its IUPAC name is (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
PubChem CID115937333
Molecular FormulaC15H11BrClNO3
Molecular Weight368.61 g/mol
Exact Mass366.96
IUPAC Name(3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESNc1cccc(C(=O)c2cc3c(cc2Br)OCCO3)c1Cl
InChIInChI=1S/C15H11BrClNO3/c16-10-7-13-12(20-4-5-21-13)6-9(10)15(19)8-2-1-3-11(18)14(8)17/h1-3,6-7H,4-5,18H2
InChIKeyAZHNWMJZHYTFHQ-UHFFFAOYSA-N
XLogP3.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096141
(3-amino-2-chlorophenyl)-(2-bromo-4-methoxyphenyl)methanone
CID 112580783
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chloro-2-methylphenyl)methanone
CID 82871735
(3-amino-2-chlorophenyl)-(2,4,5-trifluorophenyl)methanone
CID 103304702
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 81109944
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dichlorophenyl)methanone
CID 7148513
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
CID 43340554
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone
CID 62506000
(3-amino-2-chlorophenyl)-(3-aminophenyl)methanone
CID 86124935
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 43463533
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514972
3-amino-N-(3-bromo-4-chlorophenyl)-2-chlorobenzamide
CID 112576057

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The IUPAC name of (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (CID 115937333) is (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.
What is the SMILES notation for (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The canonical SMILES for (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is Nc1cccc(C(=O)c2cc3c(cc2Br)OCCO3)c1Cl.
What is the InChIKey of (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The InChIKey is AZHNWMJZHYTFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO3/c16-10-7-13-12(20-4-5-21-13)6-9(10)15(19)8-2-1-3-11(18)14(8)17/h1-3,6-7H,4-5,18H2.
What are the key properties of (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
(3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone has a molecular weight of 368.61 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is sourced from PubChem (CID 115937333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).