[3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate

C8H7BrN2O4S — CID 141061707

IUPAC[3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate
SMILESNC(=O)C(COC(=O)N=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrN2O4S/c9-6-2-1-5(16-6)4(7(10)12)3-15-8(13)11-14/h1-2,4H,3H2,(H2,10,12)
InChIKeyMMBYVPKPZWAJDV-UHFFFAOYSA-N
MW307.13 g/mol
LogP1.98
Rot. Bonds4

About [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate

[3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate (PubChem CID 141061707) has the molecular formula C8H7BrN2O4S and a molecular weight of 307.13 g/mol. Its IUPAC name is [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate.

Molecular Properties

Compound Name[3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate
PubChem CID141061707
Molecular FormulaC8H7BrN2O4S
Molecular Weight307.13 g/mol
Exact Mass305.93
IUPAC Name[3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate
SMILESNC(=O)C(COC(=O)N=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrN2O4S/c9-6-2-1-5(16-6)4(7(10)12)3-15-8(13)11-14/h1-2,4H,3H2,(H2,10,12)
InChIKeyMMBYVPKPZWAJDV-UHFFFAOYSA-N
XLogP1.98
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate?
The IUPAC name of [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate (CID 141061707) is [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate.
What is the SMILES notation for [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate?
The canonical SMILES for [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate is NC(=O)C(COC(=O)N=O)c1ccc(Br)s1.
What is the InChIKey of [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate?
The InChIKey is MMBYVPKPZWAJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O4S/c9-6-2-1-5(16-6)4(7(10)12)3-15-8(13)11-14/h1-2,4H,3H2,(H2,10,12).
What are the key properties of [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate?
[3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate has a molecular weight of 307.13 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(5-bromothiophen-2-yl)-3-oxopropyl] N-oxocarbamate is sourced from PubChem (CID 141061707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).