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

C15H13NO3 — CID 769176

IUPAC(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone
SMILESNc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIInChI=1S/C15H13NO3/c16-12-9-14-13(18-6-7-19-14)8-11(12)15(17)10-4-2-1-3-5-10/h1-5,8-9H,6-7,16H2
InChIKeyALKQZAYAWNIANE-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.27
Rot. Bonds2

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

(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone (PubChem CID 769176) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone
PubChem CID769176
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone
SMILESNc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIInChI=1S/C15H13NO3/c16-12-9-14-13(18-6-7-19-14)8-11(12)15(17)10-4-2-1-3-5-10/h1-5,8-9H,6-7,16H2
InChIKeyALKQZAYAWNIANE-UHFFFAOYSA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.27
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)-phenylmethanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone (CID 769176) is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone is Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone?
The InChIKey is ALKQZAYAWNIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c16-12-9-14-13(18-6-7-19-14)8-11(12)15(17)10-4-2-1-3-5-10/h1-5,8-9H,6-7,16H2.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone?
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-phenylmethanone has a molecular weight of 255.27 g/mol, XLogP of 2.27, 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)-phenylmethanone is sourced from PubChem (CID 769176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).