7-bromo-1,3-benzodioxol-5-amine

C7H6BrNO2 — CID 136574209

IUPAC7-bromo-1,3-benzodioxol-5-amine
SMILESNc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C7H6BrNO2/c8-5-1-4(9)2-6-7(5)11-3-10-6/h1-2H,3,9H2
InChIKeyGQPBQVSWORUNAS-UHFFFAOYSA-N
MW216.03 g/mol
LogP1.76
Rot. Bonds

About 7-bromo-1,3-benzodioxol-5-amine

7-bromo-1,3-benzodioxol-5-amine (PubChem CID 136574209) has the molecular formula C7H6BrNO2 and a molecular weight of 216.03 g/mol. Its IUPAC name is 7-bromo-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name7-bromo-1,3-benzodioxol-5-amine
PubChem CID136574209
Molecular FormulaC7H6BrNO2
Molecular Weight216.03 g/mol
Exact Mass214.96
IUPAC Name7-bromo-1,3-benzodioxol-5-amine
SMILESNc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C7H6BrNO2/c8-5-1-4(9)2-6-7(5)11-3-10-6/h1-2H,3,9H2
InChIKeyGQPBQVSWORUNAS-UHFFFAOYSA-N
XLogP1.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide
CID 165443563
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 76996859
methyl 6-amino-1,3-benzodioxole-4-carboxylate
CID 84665868
2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
CID 63613781
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine
CID 62018116
2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
CID 62204227
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3-benzodioxol-5-amine?
The IUPAC name of 7-bromo-1,3-benzodioxol-5-amine (CID 136574209) is 7-bromo-1,3-benzodioxol-5-amine.
What is the SMILES notation for 7-bromo-1,3-benzodioxol-5-amine?
The canonical SMILES for 7-bromo-1,3-benzodioxol-5-amine is Nc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 7-bromo-1,3-benzodioxol-5-amine?
The InChIKey is GQPBQVSWORUNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2/c8-5-1-4(9)2-6-7(5)11-3-10-6/h1-2H,3,9H2.
What are the key properties of 7-bromo-1,3-benzodioxol-5-amine?
7-bromo-1,3-benzodioxol-5-amine has a molecular weight of 216.03 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3-benzodioxol-5-amine is sourced from PubChem (CID 136574209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).