methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate

C21H19N3O5 — CID 69060997

IUPACmethyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate
SMILESCCC(O)c1cc(-c2ccccc2[N+](=O)[O-])nnc1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H19N3O5/c1-3-19(25)16-12-17(15-9-4-5-10-18(15)24(27)28)22-23-20(16)13-7-6-8-14(11-13)21(26)29-2/h4-12,19,25H,3H2,1-2H3
InChIKeyAKUKOJLVYNVAJU-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.95
Rot. Bonds6

About methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate

methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate (PubChem CID 69060997) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate
PubChem CID69060997
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Namemethyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate
SMILESCCC(O)c1cc(-c2ccccc2[N+](=O)[O-])nnc1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H19N3O5/c1-3-19(25)16-12-17(15-9-4-5-10-18(15)24(27)28)22-23-20(16)13-7-6-8-14(11-13)21(26)29-2/h4-12,19,25H,3H2,1-2H3
InChIKeyAKUKOJLVYNVAJU-UHFFFAOYSA-N
XLogP3.95
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
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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Related Compounds

methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
CID 136699981
2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane
CID 145204549
6-(2-nitrophenyl)-N-propylpyridazin-3-amine
CID 62203904
ethane;methyl 3-nitrobenzoate
CID 166455377
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate?
The IUPAC name of methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate (CID 69060997) is methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate?
The canonical SMILES for methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate is CCC(O)c1cc(-c2ccccc2[N+](=O)[O-])nnc1-c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate?
The InChIKey is AKUKOJLVYNVAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-3-19(25)16-12-17(15-9-4-5-10-18(15)24(27)28)22-23-20(16)13-7-6-8-14(11-13)21(26)29-2/h4-12,19,25H,3H2,1-2H3.
What are the key properties of methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate?
methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate has a molecular weight of 393.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate is sourced from PubChem (CID 69060997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).