2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride

C13H21Cl2N3O4 — CID 171292025

IUPAC2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](C)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl
InChIInChI=1S/C13H19N3O4.2ClH/c1-9(15-5-3-14-4-6-15)10-7-11(16(18)19)13(17)12(8-10)20-2;;/h7-9,14,17H,3-6H2,1-2H3;2*1H/t9-;;/m1../s1
InChIKeyKDFPDDHFAHUQMF-KLQYNRQASA-N
MW354.23 g/mol
LogP2.12
Rot. Bonds4

About 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride

2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171292025) has the molecular formula C13H21Cl2N3O4 and a molecular weight of 354.23 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171292025
Molecular FormulaC13H21Cl2N3O4
Molecular Weight354.23 g/mol
Exact Mass353.09
IUPAC Name2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](C)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl
InChIInChI=1S/C13H19N3O4.2ClH/c1-9(15-5-3-14-4-6-15)10-7-11(16(18)19)13(17)12(8-10)20-2;;/h7-9,14,17H,3-6H2,1-2H3;2*1H/t9-;;/m1../s1
InChIKeyKDFPDDHFAHUQMF-KLQYNRQASA-N
XLogP2.12
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.12
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

2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171190134
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171295805
2-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288751
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171292025) is 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is COc1cc([C@@H](C)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl.
What is the InChIKey of 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is KDFPDDHFAHUQMF-KLQYNRQASA-N. The full InChI is InChI=1S/C13H19N3O4.2ClH/c1-9(15-5-3-14-4-6-15)10-7-11(16(18)19)13(17)12(8-10)20-2;;/h7-9,14,17H,3-6H2,1-2H3;2*1H/t9-;;/m1../s1.
What are the key properties of 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 354.23 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171292025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).