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

C15H12ClNO3 — CID 1263514

IUPAC(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone
SMILESNc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2
InChIInChI=1S/C15H12ClNO3/c16-10-3-1-9(2-4-10)15(18)11-7-13-14(8-12(11)17)20-6-5-19-13/h1-4,7-8H,5-6,17H2
InChIKeyGPGKLDZOHOVEIY-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.92
Rot. Bonds2

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

(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone (PubChem CID 1263514) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone
PubChem CID1263514
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone
SMILESNc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2
InChIInChI=1S/C15H12ClNO3/c16-10-3-1-9(2-4-10)15(18)11-7-13-14(8-12(11)17)20-6-5-19-13/h1-4,7-8H,5-6,17H2
InChIKeyGPGKLDZOHOVEIY-UHFFFAOYSA-N
XLogP2.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone (CID 1263514) is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone is Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone?
The InChIKey is GPGKLDZOHOVEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-10-3-1-9(2-4-10)15(18)11-7-13-14(8-12(11)17)20-6-5-19-13/h1-4,7-8H,5-6,17H2.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone?
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanone has a molecular weight of 289.72 g/mol, XLogP of 2.92, 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)-(4-chlorophenyl)methanone is sourced from PubChem (CID 1263514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).