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

C15H12INO3 — CID 5200268

IUPAC(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone
SMILESNc1cc2c(cc1C(=O)c1cccc(I)c1)OCCO2
InChIInChI=1S/C15H12INO3/c16-10-3-1-2-9(6-10)15(18)11-7-13-14(8-12(11)17)20-5-4-19-13/h1-3,6-8H,4-5,17H2
InChIKeyGCPIEQGRZRNYSZ-UHFFFAOYSA-N
MW381.17 g/mol
LogP2.88
Rot. Bonds2

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

(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone (PubChem CID 5200268) has the molecular formula C15H12INO3 and a molecular weight of 381.17 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone
PubChem CID5200268
Molecular FormulaC15H12INO3
Molecular Weight381.17 g/mol
Exact Mass380.99
IUPAC Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone
SMILESNc1cc2c(cc1C(=O)c1cccc(I)c1)OCCO2
InChIInChI=1S/C15H12INO3/c16-10-3-1-2-9(6-10)15(18)11-7-13-14(8-12(11)17)20-5-4-19-13/h1-3,6-8H,4-5,17H2
InChIKeyGCPIEQGRZRNYSZ-UHFFFAOYSA-N
XLogP2.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 52.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(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
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
(2-fluorophenyl)-(3-iodophenyl)methanone
CID 24722822
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone
CID 43162189
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
CID 43340633
(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116917377
(2,3-difluorophenyl)-(3-iodophenyl)methanone
CID 114973513
(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116917269
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
(3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 115937333
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 107123644

Frequently Asked Questions

What is the IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone (CID 5200268) is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone is Nc1cc2c(cc1C(=O)c1cccc(I)c1)OCCO2.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone?
The InChIKey is GCPIEQGRZRNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO3/c16-10-3-1-2-9(6-10)15(18)11-7-13-14(8-12(11)17)20-5-4-19-13/h1-3,6-8H,4-5,17H2.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone?
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone has a molecular weight of 381.17 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone is sourced from PubChem (CID 5200268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).