N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

C18H15N5O3 — CID 99703474

IUPACN-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc2ccccc2c1CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C18H15N5O3/c1-26-15-7-6-12-4-2-3-5-13(12)14(15)10-19-16-8-9-17-20-11-18(23(24)25)22(17)21-16/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyPVWSLTNQKIDHOB-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.41
Rot. Bonds5

About N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 99703474) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID99703474
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC NameN-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc2ccccc2c1CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C18H15N5O3/c1-26-15-7-6-12-4-2-3-5-13(12)14(15)10-19-16-8-9-17-20-11-18(23(24)25)22(17)21-16/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyPVWSLTNQKIDHOB-UHFFFAOYSA-N
XLogP3.41
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 99703474) is N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is COc1ccc2ccccc2c1CNc1ccc2ncc([N+](=O)[O-])n2n1.
What is the InChIKey of N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is PVWSLTNQKIDHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-26-15-7-6-12-4-2-3-5-13(12)14(15)10-19-16-8-9-17-20-11-18(23(24)25)22(17)21-16/h2-9,11H,10H2,1H3,(H,19,21).
What are the key properties of N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 349.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 99703474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).