N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide

C10H14BrN3O2 — CID 104672547

IUPACN-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide
SMILESCOCC(Br)CN(C)C(=O)c1ccnnc1
InChIInChI=1S/C10H14BrN3O2/c1-14(6-9(11)7-16-2)10(15)8-3-4-12-13-5-8/h3-5,9H,6-7H2,1-2H3
InChIKeyWJXDJEACXXZFNL-UHFFFAOYSA-N
MW288.14 g/mol
LogP0.96
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide

N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide (PubChem CID 104672547) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide
PubChem CID104672547
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide
SMILESCOCC(Br)CN(C)C(=O)c1ccnnc1
InChIInChI=1S/C10H14BrN3O2/c1-14(6-9(11)7-16-2)10(15)8-3-4-12-13-5-8/h3-5,9H,6-7H2,1-2H3
InChIKeyWJXDJEACXXZFNL-UHFFFAOYSA-N
XLogP0.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide (CID 104672547) is N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide is COCC(Br)CN(C)C(=O)c1ccnnc1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide?
The InChIKey is WJXDJEACXXZFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-14(6-9(11)7-16-2)10(15)8-3-4-12-13-5-8/h3-5,9H,6-7H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide?
N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide has a molecular weight of 288.14 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methylpyridazine-4-carboxamide is sourced from PubChem (CID 104672547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).