(2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone

C16H16N4O4 — CID 90559259

IUPAC(2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCC(Oc2cccnn2)CC1
InChIInChI=1S/C16H16N4O4/c21-16(13-4-1-2-5-14(13)20(22)23)19-10-7-12(8-11-19)24-15-6-3-9-17-18-15/h1-6,9,12H,7-8,10-11H2
InChIKeyLVFWEBNHPHKNPX-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.07
Rot. Bonds4

About (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone

(2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone (PubChem CID 90559259) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone
PubChem CID90559259
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCC(Oc2cccnn2)CC1
InChIInChI=1S/C16H16N4O4/c21-16(13-4-1-2-5-14(13)20(22)23)19-10-7-12(8-11-19)24-15-6-3-9-17-18-15/h1-6,9,12H,7-8,10-11H2
InChIKeyLVFWEBNHPHKNPX-UHFFFAOYSA-N
XLogP2.07
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2-nitrophenyl)-(4-pyrazin-2-yloxypiperidin-1-yl)methanone
CID 90559010
(4-pyridazin-3-yloxypiperidin-1-yl)-pyridin-4-ylmethanone
CID 90559340
(2-methylsulfanylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 90638321
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
N-[4-(4-pyridazin-3-yloxypiperidine-1-carbonyl)phenyl]acetamide
CID 71799336
(3-phenyl-1H-pyrazol-5-yl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone
CID 71799334
(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638679
2,2,2-trifluoro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 159511918
(E)-3-phenyl-1-(4-pyridazin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799354
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
(2-methylphenyl)-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 90559517
(4-phenylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 90638273

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone?
The IUPAC name of (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone (CID 90559259) is (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone?
The canonical SMILES for (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCC(Oc2cccnn2)CC1.
What is the InChIKey of (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone?
The InChIKey is LVFWEBNHPHKNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-16(13-4-1-2-5-14(13)20(22)23)19-10-7-12(8-11-19)24-15-6-3-9-17-18-15/h1-6,9,12H,7-8,10-11H2.
What are the key properties of (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone?
(2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone has a molecular weight of 328.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-(4-pyridazin-3-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 90559259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).