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

C14H11BrN2O3 — CID 43548363

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
SMILESNc1cc2c(cc1NC(=O)c1ccccc1Br)OCO2
InChIInChI=1S/C14H11BrN2O3/c15-9-4-2-1-3-8(9)14(18)17-11-6-13-12(5-10(11)16)19-7-20-13/h1-6H,7,16H2,(H,17,18)
InChIKeyYVFDRRKSMRKISC-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.01
Rot. Bonds2

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

N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide (PubChem CID 43548363) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
PubChem CID43548363
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
SMILESNc1cc2c(cc1NC(=O)c1ccccc1Br)OCO2
InChIInChI=1S/C14H11BrN2O3/c15-9-4-2-1-3-8(9)14(18)17-11-6-13-12(5-10(11)16)19-7-20-13/h1-6H,7,16H2,(H,17,18)
InChIKeyYVFDRRKSMRKISC-UHFFFAOYSA-N
XLogP3.01
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 43548362
N-(6-amino-1,3-benzodioxol-5-yl)-5-chlorofuran-2-carboxamide
CID 103807343
2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 5303872
6-amino-N-(2-bromo-6-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 107596239
N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide
CID 79685249
N-(6-amino-1,3-benzodioxol-5-yl)-5-methylthiophene-2-carboxamide
CID 43548279
N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
2-bromo-N-(6-chloro-1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 80973088
N-(6-amino-1,3-benzodioxol-5-yl)pyridine-3-carboxamide;dihydrochloride
CID 75415042
6-amino-N-(2,3-difluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 103542895
N-(6-amino-1,3-benzodioxol-5-yl)-5-fluoropyridine-2-carboxamide
CID 104638032
6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate
CID 8005660

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide (CID 43548363) is N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide is Nc1cc2c(cc1NC(=O)c1ccccc1Br)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide?
The InChIKey is YVFDRRKSMRKISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-9-4-2-1-3-8(9)14(18)17-11-6-13-12(5-10(11)16)19-7-20-13/h1-6H,7,16H2,(H,17,18).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide?
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide has a molecular weight of 335.16 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide is sourced from PubChem (CID 43548363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).