5-bromo-4-(nitrosomethyl)-1,3-benzodioxole

C8H6BrNO3 — CID 91808152

IUPAC5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
SMILESO=NCc1c(Br)ccc2c1OCO2
InChIInChI=1S/C8H6BrNO3/c9-6-1-2-7-8(13-4-12-7)5(6)3-10-11/h1-2H,3-4H2
InChIKeyXSBKDHVZNIADMC-UHFFFAOYSA-N
MW244.04 g/mol
LogP2.44
Rot. Bonds2

About 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole

5-bromo-4-(nitrosomethyl)-1,3-benzodioxole (PubChem CID 91808152) has the molecular formula C8H6BrNO3 and a molecular weight of 244.04 g/mol. Its IUPAC name is 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
PubChem CID91808152
Molecular FormulaC8H6BrNO3
Molecular Weight244.04 g/mol
Exact Mass242.95
IUPAC Name5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
SMILESO=NCc1c(Br)ccc2c1OCO2
InChIInChI=1S/C8H6BrNO3/c9-6-1-2-7-8(13-4-12-7)5(6)3-10-11/h1-2H,3-4H2
InChIKeyXSBKDHVZNIADMC-UHFFFAOYSA-N
XLogP2.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride
CID 170889163
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117393139
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde
CID 90821592
5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
CID 118640946
3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole?
The IUPAC name of 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole (CID 91808152) is 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole?
The canonical SMILES for 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole is O=NCc1c(Br)ccc2c1OCO2.
What is the InChIKey of 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole?
The InChIKey is XSBKDHVZNIADMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO3/c9-6-1-2-7-8(13-4-12-7)5(6)3-10-11/h1-2H,3-4H2.
What are the key properties of 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole?
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole has a molecular weight of 244.04 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(nitrosomethyl)-1,3-benzodioxole is sourced from PubChem (CID 91808152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).