2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine

C20H25N3O8 — CID 87887958

IUPAC2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine
SMILESCOC1CC([N+](=O)[O-])CCN1COc1ccccc1.COc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H18N2O4.C7H7NO4/c1-18-13-9-11(15(16)17)7-8-14(13)10-19-12-5-3-2-4-6-12;1-12-7-3-2-5(8(10)11)4-6(7)9/h2-6,11,13H,7-10H2,1H3;2-4,9H,1H3
InChIKeyVLUKWJZYIIVZES-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.05
Rot. Bonds7

About 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine

2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine (PubChem CID 87887958) has the molecular formula C20H25N3O8 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine.

Molecular Properties

Compound Name2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine
PubChem CID87887958
Molecular FormulaC20H25N3O8
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine
SMILESCOC1CC([N+](=O)[O-])CCN1COc1ccccc1.COc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H18N2O4.C7H7NO4/c1-18-13-9-11(15(16)17)7-8-14(13)10-19-12-5-3-2-4-6-12;1-12-7-3-2-5(8(10)11)4-6(7)9/h2-6,11,13H,7-10H2,1H3;2-4,9H,1H3
InChIKeyVLUKWJZYIIVZES-UHFFFAOYSA-N
XLogP3.05
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde
CID 87886391
1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-amine
CID 91509694
6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 53390923
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 4276439
ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 145108015
1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
CID 175145304
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
N-(2-methoxy-4-nitrophenyl)-2-phenoxyethanesulfonamide
CID 90518275

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine?
The IUPAC name of 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine (CID 87887958) is 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine.
What is the SMILES notation for 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine?
The canonical SMILES for 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine is COC1CC([N+](=O)[O-])CCN1COc1ccccc1.COc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine?
The InChIKey is VLUKWJZYIIVZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C7H7NO4/c1-18-13-9-11(15(16)17)7-8-14(13)10-19-12-5-3-2-4-6-12;1-12-7-3-2-5(8(10)11)4-6(7)9/h2-6,11,13H,7-10H2,1H3;2-4,9H,1H3.
What are the key properties of 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine?
2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine has a molecular weight of 435.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine is sourced from PubChem (CID 87887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).