(6-bromo-1,3-benzodioxol-5-yl)methanamine

C8H8BrNO2 — CID 10998794

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methanamine
SMILESNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H8BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4,10H2
InChIKeyNNUIXLSPFGFNDE-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.64
Rot. Bonds1

About (6-bromo-1,3-benzodioxol-5-yl)methanamine

(6-bromo-1,3-benzodioxol-5-yl)methanamine (PubChem CID 10998794) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methanamine
PubChem CID10998794
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methanamine
SMILESNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H8BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4,10H2
InChIKeyNNUIXLSPFGFNDE-UHFFFAOYSA-N
XLogP1.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methanamine (CID 10998794) is (6-bromo-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methanamine is NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is NNUIXLSPFGFNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4,10H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methanamine?
(6-bromo-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 230.06 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 10998794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).