5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine

C10H12BrN3 — CID 103518477

IUPAC5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine
SMILESNc1cncc(Br)c1NC1CC=CC1
InChIInChI=1S/C10H12BrN3/c11-8-5-13-6-9(12)10(8)14-7-3-1-2-4-7/h1-2,5-7H,3-4,12H2,(H,13,14)
InChIKeyAGAWEZHWUWLNJO-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.56
Rot. Bonds2

About 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine

5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine (PubChem CID 103518477) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine
PubChem CID103518477
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine
SMILESNc1cncc(Br)c1NC1CC=CC1
InChIInChI=1S/C10H12BrN3/c11-8-5-13-6-9(12)10(8)14-7-3-1-2-4-7/h1-2,5-7H,3-4,12H2,(H,13,14)
InChIKeyAGAWEZHWUWLNJO-UHFFFAOYSA-N
XLogP2.56
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine (CID 103518477) is 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine is Nc1cncc(Br)c1NC1CC=CC1.
What is the InChIKey of 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine?
The InChIKey is AGAWEZHWUWLNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c11-8-5-13-6-9(12)10(8)14-7-3-1-2-4-7/h1-2,5-7H,3-4,12H2,(H,13,14).
What are the key properties of 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine?
5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine has a molecular weight of 254.13 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine is sourced from PubChem (CID 103518477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).