3-bromo-2H-pyridine-2,3-diamine

C5H8BrN3 — CID 67597930

IUPAC3-bromo-2H-pyridine-2,3-diamine
SMILESNC1N=CC=CC1(N)Br
InChIInChI=1S/C5H8BrN3/c6-5(8)2-1-3-9-4(5)7/h1-4H,7-8H2
InChIKeyYRDQKAPFFZVPGM-UHFFFAOYSA-N
MW190.04 g/mol
LogP-0.04
Rot. Bonds

About 3-bromo-2H-pyridine-2,3-diamine

3-bromo-2H-pyridine-2,3-diamine (PubChem CID 67597930) has the molecular formula C5H8BrN3 and a molecular weight of 190.04 g/mol. Its IUPAC name is 3-bromo-2H-pyridine-2,3-diamine.

Molecular Properties

Compound Name3-bromo-2H-pyridine-2,3-diamine
PubChem CID67597930
Molecular FormulaC5H8BrN3
Molecular Weight190.04 g/mol
Exact Mass188.99
IUPAC Name3-bromo-2H-pyridine-2,3-diamine
SMILESNC1N=CC=CC1(N)Br
InChIInChI=1S/C5H8BrN3/c6-5(8)2-1-3-9-4(5)7/h1-4H,7-8H2
InChIKeyYRDQKAPFFZVPGM-UHFFFAOYSA-N
XLogP-0.04
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.04
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2H-pyridine-2,3-diamine?
The IUPAC name of 3-bromo-2H-pyridine-2,3-diamine (CID 67597930) is 3-bromo-2H-pyridine-2,3-diamine.
What is the SMILES notation for 3-bromo-2H-pyridine-2,3-diamine?
The canonical SMILES for 3-bromo-2H-pyridine-2,3-diamine is NC1N=CC=CC1(N)Br.
What is the InChIKey of 3-bromo-2H-pyridine-2,3-diamine?
The InChIKey is YRDQKAPFFZVPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3/c6-5(8)2-1-3-9-4(5)7/h1-4H,7-8H2.
What are the key properties of 3-bromo-2H-pyridine-2,3-diamine?
3-bromo-2H-pyridine-2,3-diamine has a molecular weight of 190.04 g/mol, XLogP of -0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2H-pyridine-2,3-diamine is sourced from PubChem (CID 67597930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).