(5-bromo-1,3-benzodioxol-4-yl)methanimine

C8H6BrNO2 — CID 90950974

IUPAC(5-bromo-1,3-benzodioxol-4-yl)methanimine
SMILES[H]/N=C/c1c(Br)ccc2c1OCO2
InChIInChI=1S/C8H6BrNO2/c9-6-1-2-7-8(5(6)3-10)12-4-11-7/h1-3,10H,4H2/b10-3+
InChIKeyRIHPJIPNZHNALU-XCVCLJGOSA-N
MW228.04 g/mol
LogP2.18
Rot. Bonds1

About (5-bromo-1,3-benzodioxol-4-yl)methanimine

(5-bromo-1,3-benzodioxol-4-yl)methanimine (PubChem CID 90950974) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is (5-bromo-1,3-benzodioxol-4-yl)methanimine.

Molecular Properties

Compound Name(5-bromo-1,3-benzodioxol-4-yl)methanimine
PubChem CID90950974
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name(5-bromo-1,3-benzodioxol-4-yl)methanimine
SMILES[H]/N=C/c1c(Br)ccc2c1OCO2
InChIInChI=1S/C8H6BrNO2/c9-6-1-2-7-8(5(6)3-10)12-4-11-7/h1-3,10H,4H2/b10-3+
InChIKeyRIHPJIPNZHNALU-XCVCLJGOSA-N
XLogP2.18
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methanimidoyl-1,3-benzodioxol-5-ol
CID 136650765
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
CID 170877122
5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
CID 118640946
5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
1-(5-bromo-1,3-benzodioxol-4-yl)pyrrolidine
CID 168515252
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
CID 91808152
2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one
CID 155541513
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
[2-[(5-bromo-1,3-benzodioxol-4-yl)amino]-2-oxoethyl]-diethylazanium
CID 4261852
5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol
CID 102291795

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-benzodioxol-4-yl)methanimine?
The IUPAC name of (5-bromo-1,3-benzodioxol-4-yl)methanimine (CID 90950974) is (5-bromo-1,3-benzodioxol-4-yl)methanimine.
What is the SMILES notation for (5-bromo-1,3-benzodioxol-4-yl)methanimine?
The canonical SMILES for (5-bromo-1,3-benzodioxol-4-yl)methanimine is [H]/N=C/c1c(Br)ccc2c1OCO2.
What is the InChIKey of (5-bromo-1,3-benzodioxol-4-yl)methanimine?
The InChIKey is RIHPJIPNZHNALU-XCVCLJGOSA-N. The full InChI is InChI=1S/C8H6BrNO2/c9-6-1-2-7-8(5(6)3-10)12-4-11-7/h1-3,10H,4H2/b10-3+.
What are the key properties of (5-bromo-1,3-benzodioxol-4-yl)methanimine?
(5-bromo-1,3-benzodioxol-4-yl)methanimine has a molecular weight of 228.04 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-benzodioxol-4-yl)methanimine is sourced from PubChem (CID 90950974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).