[2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate

C7H9BrN2O2 — CID 175358766

IUPAC[2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate
SMILESNC(COC=O)c1c[nH]cc1Br
InChIInChI=1S/C7H9BrN2O2/c8-6-2-10-1-5(6)7(9)3-12-4-11/h1-2,4,7,10H,3,9H2
InChIKeyVEHGBBHXOVTCBC-UHFFFAOYSA-N
MW233.06 g/mol
LogP0.95
Rot. Bonds4

About [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate

[2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate (PubChem CID 175358766) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate.

Molecular Properties

Compound Name[2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate
PubChem CID175358766
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name[2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate
SMILESNC(COC=O)c1c[nH]cc1Br
InChIInChI=1S/C7H9BrN2O2/c8-6-2-10-1-5(6)7(9)3-12-4-11/h1-2,4,7,10H,3,9H2
InChIKeyVEHGBBHXOVTCBC-UHFFFAOYSA-N
XLogP0.95
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-(4-bromo-1H-pyrrol-3-yl)propan-1-ol
CID 130713759
(1R)-1-(4-bromo-1H-pyrrol-3-yl)ethanamine
CID 131145281
[2-amino-2-(4-cyclobutylthiophen-3-yl)ethyl] formate
CID 174600036
(2S)-2-amino-2-deuterio-3-formyloxypropanoic acid
CID 176760307
(2R)-2-amino-2-(4-chloro-1H-pyrrol-3-yl)ethanol
CID 130608745
[2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate
CID 174615485
(1R)-1-(4-propyl-1H-pyrrol-3-yl)propan-1-amine
CID 55276323
(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 130676194
(2,3-dibromophenyl)methyl formate
CID 173425977
1-(2,3-dibromophenyl)-2-methoxyethanamine
CID 130043522
(1S)-1-(4,5-dibromothiophen-2-yl)-3-methylbutan-1-amine
CID 131013810
[2-bromo-2-(4-bromo-1,3-thiazol-5-yl)ethyl] formate
CID 174682012

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate?
The IUPAC name of [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate (CID 175358766) is [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate.
What is the SMILES notation for [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate?
The canonical SMILES for [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate is NC(COC=O)c1c[nH]cc1Br.
What is the InChIKey of [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate?
The InChIKey is VEHGBBHXOVTCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c8-6-2-10-1-5(6)7(9)3-12-4-11/h1-2,4,7,10H,3,9H2.
What are the key properties of [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate?
[2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate has a molecular weight of 233.06 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(4-bromo-1H-pyrrol-3-yl)ethyl] formate is sourced from PubChem (CID 175358766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).