1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone

C15H13NO3 — CID 11608549

IUPAC1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone
SMILESNc1cc2c(cc1C(=O)Cc1ccccc1)OCO2
InChIInChI=1S/C15H13NO3/c16-12-8-15-14(18-9-19-15)7-11(12)13(17)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9,16H2
InChIKeyFUSWRPHPCUQBCX-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.42
Rot. Bonds3

About 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone

1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone (PubChem CID 11608549) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone
PubChem CID11608549
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone
SMILESNc1cc2c(cc1C(=O)Cc1ccccc1)OCO2
InChIInChI=1S/C15H13NO3/c16-12-8-15-14(18-9-19-15)7-11(12)13(17)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9,16H2
InChIKeyFUSWRPHPCUQBCX-UHFFFAOYSA-N
XLogP2.42
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.42
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

1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
CID 139571740
1-(3-aminonaphthalen-2-yl)-2-phenylethanone
CID 116560313
1-(2-amino-4,5-difluorophenyl)-2-phenylethanone
CID 132915843
6-amino-N-(pyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542782
1-(2-amino-5-tert-butylphenyl)-2-phenylethanone
CID 83988014
1-(2-amino-4-chloro-5-methoxyphenyl)-2-phenylethanone
CID 83987969
1-[2-amino-5-(trifluoromethyl)phenyl]-2-phenylethanone
CID 112556286
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-chlorophenyl)ethanone
CID 43340567
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone?
The IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone (CID 11608549) is 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone.
What is the SMILES notation for 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone?
The canonical SMILES for 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone is Nc1cc2c(cc1C(=O)Cc1ccccc1)OCO2.
What is the InChIKey of 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone?
The InChIKey is FUSWRPHPCUQBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c16-12-8-15-14(18-9-19-15)7-11(12)13(17)6-10-4-2-1-3-5-10/h1-5,7-8H,6,9,16H2.
What are the key properties of 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone?
1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone has a molecular weight of 255.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone is sourced from PubChem (CID 11608549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).