2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one

C10H13BrN2O — CID 106548471

IUPAC2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC2(CBr)CC2)c(=O)c1
InChIInChI=1S/C10H13BrN2O/c1-8-4-9(14)13(12-5-8)7-10(6-11)2-3-10/h4-5H,2-3,6-7H2,1H3
InChIKeyKBXYPNIDBBFUPW-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.73
Rot. Bonds3

About 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one

2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one (PubChem CID 106548471) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one
PubChem CID106548471
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CC2(CBr)CC2)c(=O)c1
InChIInChI=1S/C10H13BrN2O/c1-8-4-9(14)13(12-5-8)7-10(6-11)2-3-10/h4-5H,2-3,6-7H2,1H3
InChIKeyKBXYPNIDBBFUPW-UHFFFAOYSA-N
XLogP1.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.73
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-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one (CID 106548471) is 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one is Cc1cnn(CC2(CBr)CC2)c(=O)c1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one?
The InChIKey is KBXYPNIDBBFUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-8-4-9(14)13(12-5-8)7-10(6-11)2-3-10/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one?
2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one has a molecular weight of 257.13 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).