N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide

C11H16BrN3O2 — CID 106157962

IUPACN-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC(CBr)CCCNC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C11H16BrN3O2/c1-8(7-12)3-2-6-13-11(17)9-4-5-10(16)15-14-9/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyNJMGCSJZKKDMBG-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.31
Rot. Bonds6

About N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide

N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 106157962) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID106157962
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC NameN-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC(CBr)CCCNC(=O)c1ccc(=O)[nH]n1
InChIInChI=1S/C11H16BrN3O2/c1-8(7-12)3-2-6-13-11(17)9-4-5-10(16)15-14-9/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyNJMGCSJZKKDMBG-UHFFFAOYSA-N
XLogP1.31
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide (CID 106157962) is N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide is CC(CBr)CCCNC(=O)c1ccc(=O)[nH]n1.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is NJMGCSJZKKDMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-8(7-12)3-2-6-13-11(17)9-4-5-10(16)15-14-9/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide?
N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 302.17 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpentyl)-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 106157962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).