[3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone

C19H20N2O4 — CID 47061595

IUPAC[3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(COc2ccccc2[N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C19H20N2O4/c22-19(20-11-4-1-5-12-20)16-8-6-7-15(13-16)14-25-18-10-3-2-9-17(18)21(23)24/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyBQCPSZZWCTVDQT-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.80
Rot. Bonds5

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

[3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 47061595) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID47061595
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(COc2ccccc2[N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C19H20N2O4/c22-19(20-11-4-1-5-12-20)16-8-6-7-15(13-16)14-25-18-10-3-2-9-17(18)21(23)24/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyBQCPSZZWCTVDQT-UHFFFAOYSA-N
XLogP3.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
1-[3-[(2-carbamoylphenoxy)methyl]benzoyl]piperidine-3-carboxylic acid
CID 119167810
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 146772852
4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906632
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 42993440
N-(2-phenylmethoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843435
(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 60501236

Frequently Asked Questions

What is the IUPAC name of [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone (CID 47061595) is [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(COc2ccccc2[N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is BQCPSZZWCTVDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-19(20-11-4-1-5-12-20)16-8-6-7-15(13-16)14-25-18-10-3-2-9-17(18)21(23)24/h2-3,6-10,13H,1,4-5,11-12,14H2.
What are the key properties of [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone?
[3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 340.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 47061595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).