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

C9H8BrNO3 — CID 139571740

IUPAC1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
SMILESNc1cc2c(cc1C(=O)CBr)OCO2
InChIInChI=1S/C9H8BrNO3/c10-3-7(12)5-1-8-9(2-6(5)11)14-4-13-8/h1-2H,3-4,11H2
InChIKeyUTFVLSSIBIFAKZ-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.58
Rot. Bonds2

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

1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone (PubChem CID 139571740) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
PubChem CID139571740
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
SMILESNc1cc2c(cc1C(=O)CBr)OCO2
InChIInChI=1S/C9H8BrNO3/c10-3-7(12)5-1-8-9(2-6(5)11)14-4-13-8/h1-2H,3-4,11H2
InChIKeyUTFVLSSIBIFAKZ-UHFFFAOYSA-N
XLogP1.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone
CID 11608549
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
6-amino-N-butyl-N-cyclopropyl-1,3-benzodioxole-5-carboxamide
CID 103542917
6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 103543443
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543579
6-amino-N-methyl-N-(3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103542861
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 106391440

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone?
The IUPAC name of 1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone (CID 139571740) is 1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone.
What is the SMILES notation for 1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone?
The canonical SMILES for 1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone is Nc1cc2c(cc1C(=O)CBr)OCO2.
What is the InChIKey of 1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone?
The InChIKey is UTFVLSSIBIFAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-3-7(12)5-1-8-9(2-6(5)11)14-4-13-8/h1-2H,3-4,11H2.
What are the key properties of 1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone?
1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone has a molecular weight of 258.07 g/mol, XLogP of 1.58, 2 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-bromoethanone is sourced from PubChem (CID 139571740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).