2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol

C14H21N3O4 — CID 112720063

IUPAC2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol
SMILESCOc1cc([N+](=O)[O-])cc(CCCN2CCNCC2)c1O
InChIInChI=1S/C14H21N3O4/c1-21-13-10-12(17(19)20)9-11(14(13)18)3-2-6-16-7-4-15-5-8-16/h9-10,15,18H,2-8H2,1H3
InChIKeyXBWQFIAFVRMOQD-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.15
Rot. Bonds6

About 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol

2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol (PubChem CID 112720063) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol
PubChem CID112720063
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol
SMILESCOc1cc([N+](=O)[O-])cc(CCCN2CCNCC2)c1O
InChIInChI=1S/C14H21N3O4/c1-21-13-10-12(17(19)20)9-11(14(13)18)3-2-6-16-7-4-15-5-8-16/h9-10,15,18H,2-8H2,1H3
InChIKeyXBWQFIAFVRMOQD-UHFFFAOYSA-N
XLogP1.15
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[3-(4,5-dimethoxy-2-nitrophenyl)propyl]piperazine
CID 112720390
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171296778
2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
CID 171284161
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171284186
1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine
CID 112720291
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296803
1-[3-(2,3,4-trimethoxyphenyl)propyl]piperazine
CID 83934072
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
1-[(3-methyl-5-nitrophenyl)methyl]piperazine
CID 82510494

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol?
The IUPAC name of 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol (CID 112720063) is 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol.
What is the SMILES notation for 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol?
The canonical SMILES for 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol is COc1cc([N+](=O)[O-])cc(CCCN2CCNCC2)c1O.
What is the InChIKey of 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol?
The InChIKey is XBWQFIAFVRMOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-21-13-10-12(17(19)20)9-11(14(13)18)3-2-6-16-7-4-15-5-8-16/h9-10,15,18H,2-8H2,1H3.
What are the key properties of 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol?
2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol has a molecular weight of 295.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol is sourced from PubChem (CID 112720063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).