2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one

C14H23BrN2O — CID 106548490

IUPAC2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one
SMILESCCCC(CBr)(CCC)Cn1ncc(C)cc1=O
InChIInChI=1S/C14H23BrN2O/c1-4-6-14(10-15,7-5-2)11-17-13(18)8-12(3)9-16-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyZOVCKNGERSKJKO-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.53
Rot. Bonds7

About 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one

2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one (PubChem CID 106548490) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one
PubChem CID106548490
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC Name2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one
SMILESCCCC(CBr)(CCC)Cn1ncc(C)cc1=O
InChIInChI=1S/C14H23BrN2O/c1-4-6-14(10-15,7-5-2)11-17-13(18)8-12(3)9-16-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyZOVCKNGERSKJKO-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one (CID 106548490) is 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one is CCCC(CBr)(CCC)Cn1ncc(C)cc1=O.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one?
The InChIKey is ZOVCKNGERSKJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-6-14(10-15,7-5-2)11-17-13(18)8-12(3)9-16-17/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one?
2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one has a molecular weight of 315.25 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).