2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C13H19Cl2N3O3 — CID 171273881

IUPAC2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1ccc(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17N3O3.2ClH/c1-2-11(15-7-5-14-6-8-15)10-3-4-13(17)12(9-10)16(18)19;;/h2-4,9,11,14,17H,1,5-8H2;2*1H/t11-;;/m0../s1
InChIKeyGELKORFYCOQBJP-IDMXKUIJSA-N
MW336.22 g/mol
LogP2.28
Rot. Bonds4

About 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171273881) has the molecular formula C13H19Cl2N3O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171273881
Molecular FormulaC13H19Cl2N3O3
Molecular Weight336.22 g/mol
Exact Mass335.08
IUPAC Name2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1ccc(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17N3O3.2ClH/c1-2-11(15-7-5-14-6-8-15)10-3-4-13(17)12(9-10)16(18)19;;/h2-4,9,11,14,17H,1,5-8H2;2*1H/t11-;;/m0../s1
InChIKeyGELKORFYCOQBJP-IDMXKUIJSA-N
XLogP2.28
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
CID 171273897
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131631160
3-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171285428
1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
CID 171278137
1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
CID 171284394
2-ethoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171274552

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171273881) is 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@@H](c1ccc(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is GELKORFYCOQBJP-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H17N3O3.2ClH/c1-2-11(15-7-5-14-6-8-15)10-3-4-13(17)12(9-10)16(18)19;;/h2-4,9,11,14,17H,1,5-8H2;2*1H/t11-;;/m0../s1.
What are the key properties of 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 336.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171273881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).