5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine

C13H17BrN4O2 — CID 61227289

IUPAC5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NCC1CCN(C2CC2)C1
InChIInChI=1S/C13H17BrN4O2/c14-10-5-12(18(19)20)13(16-7-10)15-6-9-3-4-17(8-9)11-1-2-11/h5,7,9,11H,1-4,6,8H2,(H,15,16)
InChIKeyFYOBZAWLFMRSPG-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.65
Rot. Bonds5

About 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine

5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 61227289) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine
PubChem CID61227289
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NCC1CCN(C2CC2)C1
InChIInChI=1S/C13H17BrN4O2/c14-10-5-12(18(19)20)13(16-7-10)15-6-9-3-4-17(8-9)11-1-2-11/h5,7,9,11H,1-4,6,8H2,(H,15,16)
InChIKeyFYOBZAWLFMRSPG-UHFFFAOYSA-N
XLogP2.65
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine (CID 61227289) is 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cc(Br)cnc1NCC1CCN(C2CC2)C1.
What is the InChIKey of 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is FYOBZAWLFMRSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c14-10-5-12(18(19)20)13(16-7-10)15-6-9-3-4-17(8-9)11-1-2-11/h5,7,9,11H,1-4,6,8H2,(H,15,16).
What are the key properties of 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine?
5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 341.21 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 61227289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).