5-bromo-3H-pyrrol-2-amine

C4H5BrN2 — CID 59161266

IUPAC5-bromo-3H-pyrrol-2-amine
SMILESNC1=NC(Br)=CC1
InChIInChI=1S/C4H5BrN2/c5-3-1-2-4(6)7-3/h1H,2H2,(H2,6,7)
InChIKeyAUWDDBHXCOAYNP-UHFFFAOYSA-N
MW161.00 g/mol
LogP0.98
Rot. Bonds

About 5-bromo-3H-pyrrol-2-amine

5-bromo-3H-pyrrol-2-amine (PubChem CID 59161266) has the molecular formula C4H5BrN2 and a molecular weight of 161.00 g/mol. Its IUPAC name is 5-bromo-3H-pyrrol-2-amine.

Molecular Properties

Compound Name5-bromo-3H-pyrrol-2-amine
PubChem CID59161266
Molecular FormulaC4H5BrN2
Molecular Weight161.00 g/mol
Exact Mass159.96
IUPAC Name5-bromo-3H-pyrrol-2-amine
SMILESNC1=NC(Br)=CC1
InChIInChI=1S/C4H5BrN2/c5-3-1-2-4(6)7-3/h1H,2H2,(H2,6,7)
InChIKeyAUWDDBHXCOAYNP-UHFFFAOYSA-N
XLogP0.98
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.00
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-pyrrol-2-amine?
The IUPAC name of 5-bromo-3H-pyrrol-2-amine (CID 59161266) is 5-bromo-3H-pyrrol-2-amine.
What is the SMILES notation for 5-bromo-3H-pyrrol-2-amine?
The canonical SMILES for 5-bromo-3H-pyrrol-2-amine is NC1=NC(Br)=CC1.
What is the InChIKey of 5-bromo-3H-pyrrol-2-amine?
The InChIKey is AUWDDBHXCOAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2/c5-3-1-2-4(6)7-3/h1H,2H2,(H2,6,7).
What are the key properties of 5-bromo-3H-pyrrol-2-amine?
5-bromo-3H-pyrrol-2-amine has a molecular weight of 161.00 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-pyrrol-2-amine is sourced from PubChem (CID 59161266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).