5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one

C7H9ClN4O4 — CID 101137971

IUPAC5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one
SMILESCn1nc([N+](=O)[O-])c(Cl)c(NCCO)c1=O
InChIInChI=1S/C7H9ClN4O4/c1-11-7(14)5(9-2-3-13)4(8)6(10-11)12(15)16/h9,13H,2-3H2,1H3
InChIKeyYYJOOWMMUQIQKG-UHFFFAOYSA-N
MW248.63 g/mol
LogP-0.25
Rot. Bonds4

About 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one

5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one (PubChem CID 101137971) has the molecular formula C7H9ClN4O4 and a molecular weight of 248.63 g/mol. Its IUPAC name is 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one
PubChem CID101137971
Molecular FormulaC7H9ClN4O4
Molecular Weight248.63 g/mol
Exact Mass248.03
IUPAC Name5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one
SMILESCn1nc([N+](=O)[O-])c(Cl)c(NCCO)c1=O
InChIInChI=1S/C7H9ClN4O4/c1-11-7(14)5(9-2-3-13)4(8)6(10-11)12(15)16/h9,13H,2-3H2,1H3
InChIKeyYYJOOWMMUQIQKG-UHFFFAOYSA-N
XLogP-0.25
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.63
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one?
The IUPAC name of 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one (CID 101137971) is 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one.
What is the SMILES notation for 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one?
The canonical SMILES for 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one is Cn1nc([N+](=O)[O-])c(Cl)c(NCCO)c1=O.
What is the InChIKey of 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one?
The InChIKey is YYJOOWMMUQIQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O4/c1-11-7(14)5(9-2-3-13)4(8)6(10-11)12(15)16/h9,13H,2-3H2,1H3.
What are the key properties of 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one?
5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one has a molecular weight of 248.63 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one is sourced from PubChem (CID 101137971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).