3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine

C14H13BrN6O2 — CID 100758495

IUPAC3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCc2nc3ncccc3[nH]2)c(Br)c1
InChIInChI=1S/C14H13BrN6O2/c15-10-7-9(21(22)23)8-18-13(10)16-6-2-4-12-19-11-3-1-5-17-14(11)20-12/h1,3,5,7-8H,2,4,6H2,(H,16,18)(H,17,19,20)
InChIKeyJFWAAJQFBUHWOC-UHFFFAOYSA-N
MW377.20 g/mol
LogP3.07
Rot. Bonds6

About 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine

3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine (PubChem CID 100758495) has the molecular formula C14H13BrN6O2 and a molecular weight of 377.20 g/mol. Its IUPAC name is 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine
PubChem CID100758495
Molecular FormulaC14H13BrN6O2
Molecular Weight377.20 g/mol
Exact Mass376.03
IUPAC Name3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCc2nc3ncccc3[nH]2)c(Br)c1
InChIInChI=1S/C14H13BrN6O2/c15-10-7-9(21(22)23)8-18-13(10)16-6-2-4-12-19-11-3-1-5-17-14(11)20-12/h1,3,5,7-8H,2,4,6H2,(H,16,18)(H,17,19,20)
InChIKeyJFWAAJQFBUHWOC-UHFFFAOYSA-N
XLogP3.07
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine (CID 100758495) is 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1cnc(NCCCc2nc3ncccc3[nH]2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine?
The InChIKey is JFWAAJQFBUHWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O2/c15-10-7-9(21(22)23)8-18-13(10)16-6-2-4-12-19-11-3-1-5-17-14(11)20-12/h1,3,5,7-8H,2,4,6H2,(H,16,18)(H,17,19,20).
What are the key properties of 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine?
3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine has a molecular weight of 377.20 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 100758495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).