N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

C16H14N6O2 — CID 133421457

IUPACN-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCCc3cc4ccccc4[nH]3)nn12
InChIInChI=1S/C16H14N6O2/c23-22(24)16-10-18-15-6-5-14(20-21(15)16)17-8-7-12-9-11-3-1-2-4-13(11)19-12/h1-6,9-10,19H,7-8H2,(H,17,20)
InChIKeyQZAOSGZLQGCEMR-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.77
Rot. Bonds5

About N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133421457) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133421457
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC NameN-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCCc3cc4ccccc4[nH]3)nn12
InChIInChI=1S/C16H14N6O2/c23-22(24)16-10-18-15-6-5-14(20-21(15)16)17-8-7-12-9-11-3-1-2-4-13(11)19-12/h1-6,9-10,19H,7-8H2,(H,17,20)
InChIKeyQZAOSGZLQGCEMR-UHFFFAOYSA-N
XLogP2.77
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133421457) is N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is O=[N+]([O-])c1cnc2ccc(NCCc3cc4ccccc4[nH]3)nn12.
What is the InChIKey of N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is QZAOSGZLQGCEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c23-22(24)16-10-18-15-6-5-14(20-21(15)16)17-8-7-12-9-11-3-1-2-4-13(11)19-12/h1-6,9-10,19H,7-8H2,(H,17,20).
What are the key properties of N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 322.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133421457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).