[2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone

C17H17N3O4 — CID 44762994

IUPAC[2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccnc1Oc1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C17H17N3O4/c21-17(19-10-2-1-3-11-19)15-8-5-9-18-16(15)24-14-7-4-6-13(12-14)20(22)23/h4-9,12H,1-3,10-11H2
InChIKeyQFAXADYOZUIPMP-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.41
Rot. Bonds4

About [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone

[2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 44762994) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID44762994
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccnc1Oc1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C17H17N3O4/c21-17(19-10-2-1-3-11-19)15-8-5-9-18-16(15)24-14-7-4-6-13(12-14)20(22)23/h4-9,12H,1-3,10-11H2
InChIKeyQFAXADYOZUIPMP-UHFFFAOYSA-N
XLogP3.41
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylphenoxy)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 101054143
[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone
CID 119417840
(3R)-1-[2-(3-bromophenoxy)pyridine-3-carbonyl]-N,N-dimethylpiperidine-3-carboxamide
CID 95044642
(4-methylpiperazin-1-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 21019677
N-(3-nitrophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 12894406
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone
CID 23994165
(2-cyclopentylsulfanyl-3-pyridinyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55881407
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 55519855
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
6-chloro-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 63376850

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone (CID 44762994) is [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1cccnc1Oc1cccc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is QFAXADYOZUIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(19-10-2-1-3-11-19)15-8-5-9-18-16(15)24-14-7-4-6-13(12-14)20(22)23/h4-9,12H,1-3,10-11H2.
What are the key properties of [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone?
[2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 327.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 44762994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).