N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide

C12H18BrN3O2 — CID 106288537

IUPACN-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H18BrN3O2/c1-3-8(4-2)9(13)7-14-12(18)10-5-6-11(17)16-15-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySPLHWLMBWLPSSZ-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.70
Rot. Bonds6

About N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide

N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 106288537) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID106288537
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC NameN-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C12H18BrN3O2/c1-3-8(4-2)9(13)7-14-12(18)10-5-6-11(17)16-15-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySPLHWLMBWLPSSZ-UHFFFAOYSA-N
XLogP1.70
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide (CID 106288537) is N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide is CCC(CC)C(Br)CNC(=O)c1ccc(=O)[nH]n1.
What is the InChIKey of N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is SPLHWLMBWLPSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-8(4-2)9(13)7-14-12(18)10-5-6-11(17)16-15-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide?
N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-ethylpentyl)-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 106288537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).