2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde

C21H25N3O9 — CID 87886391

IUPAC2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde
SMILESCOc1cc([N+](=O)[O-])ccc1OCC1CCN(C=O)CC1.COc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H18N2O5.C7H7NO4/c1-20-14-8-12(16(18)19)2-3-13(14)21-9-11-4-6-15(10-17)7-5-11;1-12-7-3-2-5(8(10)11)4-6(7)9/h2-3,8,10-11H,4-7,9H2,1H3;2-4,9H,1H3
InChIKeyOUPPUXBWKPIXTM-UHFFFAOYSA-N
MW463.44 g/mol
LogP3.16
Rot. Bonds8

About 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde

2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde (PubChem CID 87886391) has the molecular formula C21H25N3O9 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde
PubChem CID87886391
Molecular FormulaC21H25N3O9
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde
SMILESCOc1cc([N+](=O)[O-])ccc1OCC1CCN(C=O)CC1.COc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H18N2O5.C7H7NO4/c1-20-14-8-12(16(18)19)2-3-13(14)21-9-11-4-6-15(10-17)7-5-11;1-12-7-3-2-5(8(10)11)4-6(7)9/h2-3,8,10-11H,4-7,9H2,1H3;2-4,9H,1H3
InChIKeyOUPPUXBWKPIXTM-UHFFFAOYSA-N
XLogP3.16
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine
CID 146317632
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306
1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-amine
CID 91509694
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
CID 175145304
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
2-methoxy-5-nitrophenol;2-methoxy-4-nitro-1-(phenoxymethyl)piperidine
CID 87887958

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde?
The IUPAC name of 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde (CID 87886391) is 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde is COc1cc([N+](=O)[O-])ccc1OCC1CCN(C=O)CC1.COc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde?
The InChIKey is OUPPUXBWKPIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5.C7H7NO4/c1-20-14-8-12(16(18)19)2-3-13(14)21-9-11-4-6-15(10-17)7-5-11;1-12-7-3-2-5(8(10)11)4-6(7)9/h2-3,8,10-11H,4-7,9H2,1H3;2-4,9H,1H3.
What are the key properties of 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde?
2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde has a molecular weight of 463.44 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87886391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).