3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride

C16H27Cl2N3O4 — CID 171308750

IUPAC3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
SMILESCCCCC[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25N3O4.2ClH/c1-2-3-4-5-13(18-8-6-17-7-9-18)12-10-14(19(22)23)16(21)15(20)11-12;;/h10-11,13,17,20-21H,2-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyNMJUUMVOVZMLIH-GXKRWWSZSA-N
MW396.32 g/mol
LogP3.38
Rot. Bonds7

About 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride

3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171308750) has the molecular formula C16H27Cl2N3O4 and a molecular weight of 396.32 g/mol. Its IUPAC name is 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
PubChem CID171308750
Molecular FormulaC16H27Cl2N3O4
Molecular Weight396.32 g/mol
Exact Mass395.14
IUPAC Name3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
SMILESCCCCC[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25N3O4.2ClH/c1-2-3-4-5-13(18-8-6-17-7-9-18)12-10-14(19(22)23)16(21)15(20)11-12;;/h10-11,13,17,20-21H,2-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyNMJUUMVOVZMLIH-GXKRWWSZSA-N
XLogP3.38
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
CID 171274238
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309176
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702
1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
1-[(1R)-1-(4-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171307863
1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
CID 171164996
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride (CID 171308750) is 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride is CCCCC[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is NMJUUMVOVZMLIH-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H25N3O4.2ClH/c1-2-3-4-5-13(18-8-6-17-7-9-18)12-10-14(19(22)23)16(21)15(20)11-12;;/h10-11,13,17,20-21H,2-9H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride?
3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 396.32 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171308750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).