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

C9H13ClN4O4 — CID 101137977

IUPAC4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one
SMILESCn1nc([N+](=O)[O-])c(NCCCCO)c(Cl)c1=O
InChIInChI=1S/C9H13ClN4O4/c1-13-9(16)6(10)7(8(12-13)14(17)18)11-4-2-3-5-15/h11,15H,2-5H2,1H3
InChIKeyHBIKQUGJNOOOBW-UHFFFAOYSA-N
MW276.68 g/mol
LogP0.53
Rot. Bonds6

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

4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one (PubChem CID 101137977) has the molecular formula C9H13ClN4O4 and a molecular weight of 276.68 g/mol. Its IUPAC name is 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one
PubChem CID101137977
Molecular FormulaC9H13ClN4O4
Molecular Weight276.68 g/mol
Exact Mass276.06
IUPAC Name4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one
SMILESCn1nc([N+](=O)[O-])c(NCCCCO)c(Cl)c1=O
InChIInChI=1S/C9H13ClN4O4/c1-13-9(16)6(10)7(8(12-13)14(17)18)11-4-2-3-5-15/h11,15H,2-5H2,1H3
InChIKeyHBIKQUGJNOOOBW-UHFFFAOYSA-N
XLogP0.53
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one
CID 101137971
4-chloro-5-hydrazinyl-2-methyl-6-nitropyridazin-3-one
CID 60919412
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
CID 11746851
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842697
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-chloro-2-methyl-6-nitro-5-[2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]pyridazin-3-one
CID 7232443
5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol
CID 159653172
2-[(1,5-dimethyl-4-nitropyrazol-3-yl)amino]ethanol
CID 3591302
4-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one (CID 101137977) is 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one is Cn1nc([N+](=O)[O-])c(NCCCCO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one?
The InChIKey is HBIKQUGJNOOOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O4/c1-13-9(16)6(10)7(8(12-13)14(17)18)11-4-2-3-5-15/h11,15H,2-5H2,1H3.
What are the key properties of 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one?
4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one has a molecular weight of 276.68 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one is sourced from PubChem (CID 101137977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).