N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide

C13H14BrNO4 — CID 146349803

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C(C)(C)Br)OCO2
InChIInChI=1S/C13H14BrNO4/c1-7(16)8-4-10-11(19-6-18-10)5-9(8)15-12(17)13(2,3)14/h4-5H,6H2,1-3H3,(H,15,17)
InChIKeyMLCNXTBXJNURPB-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.73
Rot. Bonds3

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide (PubChem CID 146349803) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
PubChem CID146349803
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C(C)(C)Br)OCO2
InChIInChI=1S/C13H14BrNO4/c1-7(16)8-4-10-11(19-6-18-10)5-9(8)15-12(17)13(2,3)14/h4-5H,6H2,1-3H3,(H,15,17)
InChIKeyMLCNXTBXJNURPB-UHFFFAOYSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
CID 40558372
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-difluorobenzamide
CID 18076884
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-tert-butylphenoxy)propanamide
CID 43024719
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methylthiophene-2-carboxamide
CID 2541719
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52905625
1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
CID 168640654

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide (CID 146349803) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide is CC(=O)c1cc2c(cc1NC(=O)C(C)(C)Br)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide?
The InChIKey is MLCNXTBXJNURPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-7(16)8-4-10-11(19-6-18-10)5-9(8)15-12(17)13(2,3)14/h4-5H,6H2,1-3H3,(H,15,17).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide has a molecular weight of 328.16 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide is sourced from PubChem (CID 146349803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).