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

C7H9BrN4O2 — CID 177416446

IUPAC5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one
SMILESC/C(Cn1ncc(N)c(Br)c1=O)=N\O
InChIInChI=1S/C7H9BrN4O2/c1-4(11-14)3-12-7(13)6(8)5(9)2-10-12/h2,14H,3,9H2,1H3/b11-4+
InChIKeyCYFVYMOBKNTMQU-NYYWCZLTSA-N
MW261.08 g/mol
LogP0.44
Rot. Bonds2

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

5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one (PubChem CID 177416446) has the molecular formula C7H9BrN4O2 and a molecular weight of 261.08 g/mol. Its IUPAC name is 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one.

Molecular Properties

Compound Name5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one
PubChem CID177416446
Molecular FormulaC7H9BrN4O2
Molecular Weight261.08 g/mol
Exact Mass259.99
IUPAC Name5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one
SMILESC/C(Cn1ncc(N)c(Br)c1=O)=N\O
InChIInChI=1S/C7H9BrN4O2/c1-4(11-14)3-12-7(13)6(8)5(9)2-10-12/h2,14H,3,9H2,1H3/b11-4+
InChIKeyCYFVYMOBKNTMQU-NYYWCZLTSA-N
XLogP0.44
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.08
LogP ≤ 50.44
H-Bond Donors ≤ 52
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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Related Compounds

5-amino-2-benzyl-4-bromopyridazin-3-one
CID 125494178
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114434936
2-[4-amino-5-(methylamino)pyrazol-1-yl]acetic acid
CID 58913994
4,5-dibromo-2-ethylpyridazin-3-one
CID 10660506
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 106177752
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
methyl 2-[5-bromo-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-oxopyridazin-1-yl]acetate
CID 42586826
4,5-dibromo-2-[2-(4-chlorophenyl)-2-methoxyiminoethyl]pyridazin-3-one
CID 1474913
4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785
methyl 2-[5-bromo-4-(1H-imidazol-2-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114438861

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one?
The IUPAC name of 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one (CID 177416446) is 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one.
What is the SMILES notation for 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one?
The canonical SMILES for 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one is C/C(Cn1ncc(N)c(Br)c1=O)=N\O.
What is the InChIKey of 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one?
The InChIKey is CYFVYMOBKNTMQU-NYYWCZLTSA-N. The full InChI is InChI=1S/C7H9BrN4O2/c1-4(11-14)3-12-7(13)6(8)5(9)2-10-12/h2,14H,3,9H2,1H3/b11-4+.
What are the key properties of 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one?
5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one has a molecular weight of 261.08 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-[(2E)-2-hydroxyiminopropyl]pyridazin-3-one is sourced from PubChem (CID 177416446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).