4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one

C8H10BrN3O3 — CID 10778817

IUPAC4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one
SMILESCOc1cnn(C/C(C)=N/O)c(=O)c1Br
InChIInChI=1S/C8H10BrN3O3/c1-5(11-14)4-12-8(13)7(9)6(15-2)3-10-12/h3,14H,4H2,1-2H3/b11-5+
InChIKeyQNMIQPKSAJLYTN-VZUCSPMQSA-N
MW276.09 g/mol
LogP0.86
Rot. Bonds3

About 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one

4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one (PubChem CID 10778817) has the molecular formula C8H10BrN3O3 and a molecular weight of 276.09 g/mol. Its IUPAC name is 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one
PubChem CID10778817
Molecular FormulaC8H10BrN3O3
Molecular Weight276.09 g/mol
Exact Mass274.99
IUPAC Name4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one
SMILESCOc1cnn(C/C(C)=N/O)c(=O)c1Br
InChIInChI=1S/C8H10BrN3O3/c1-5(11-14)4-12-8(13)7(9)6(15-2)3-10-12/h3,14H,4H2,1-2H3/b11-5+
InChIKeyQNMIQPKSAJLYTN-VZUCSPMQSA-N
XLogP0.86
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one?
The IUPAC name of 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one (CID 10778817) is 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one?
The canonical SMILES for 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one is COc1cnn(C/C(C)=N/O)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one?
The InChIKey is QNMIQPKSAJLYTN-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H10BrN3O3/c1-5(11-14)4-12-8(13)7(9)6(15-2)3-10-12/h3,14H,4H2,1-2H3/b11-5+.
What are the key properties of 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one?
4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one has a molecular weight of 276.09 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2E)-2-hydroxyiminopropyl]-5-methoxypyridazin-3-one is sourced from PubChem (CID 10778817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).