6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol

C14H19N3O7 — CID 170869412

IUPAC6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol
SMILESCOc1cc([N+](=O)[O-])c(CCCN2CCOCC2)c([N+](=O)[O-])c1O
InChIInChI=1S/C14H19N3O7/c1-23-12-9-11(16(19)20)10(13(14(12)18)17(21)22)3-2-4-15-5-7-24-8-6-15/h9,18H,2-8H2,1H3
InChIKeyDVCIHSGVBCVFOU-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.48
Rot. Bonds7

About 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol

6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol (PubChem CID 170869412) has the molecular formula C14H19N3O7 and a molecular weight of 341.32 g/mol. Its IUPAC name is 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol.

Molecular Properties

Compound Name6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol
PubChem CID170869412
Molecular FormulaC14H19N3O7
Molecular Weight341.32 g/mol
Exact Mass341.12
IUPAC Name6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol
SMILESCOc1cc([N+](=O)[O-])c(CCCN2CCOCC2)c([N+](=O)[O-])c1O
InChIInChI=1S/C14H19N3O7/c1-23-12-9-11(16(19)20)10(13(14(12)18)17(21)22)3-2-4-15-5-7-24-8-6-15/h9,18H,2-8H2,1H3
InChIKeyDVCIHSGVBCVFOU-UHFFFAOYSA-N
XLogP1.48
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine
CID 170869403
N-(4,5-dimethoxy-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 110444205
4-[3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]propyl]morpholine
CID 170869301
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 136786856
5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid
CID 87613823
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
CID 112720390
4-[3-(2,3,6,7-tetramethoxynaphthalen-1-yl)propyl]morpholine
CID 170870605
2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol
CID 112720063
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol?
The IUPAC name of 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol (CID 170869412) is 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol.
What is the SMILES notation for 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol?
The canonical SMILES for 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol is COc1cc([N+](=O)[O-])c(CCCN2CCOCC2)c([N+](=O)[O-])c1O.
What is the InChIKey of 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol?
The InChIKey is DVCIHSGVBCVFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O7/c1-23-12-9-11(16(19)20)10(13(14(12)18)17(21)22)3-2-4-15-5-7-24-8-6-15/h9,18H,2-8H2,1H3.
What are the key properties of 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol?
6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol has a molecular weight of 341.32 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(3-morpholin-4-ylpropyl)-2,4-dinitrophenol is sourced from PubChem (CID 170869412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).