5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol

C15H21N3O4 — CID 171274238

IUPAC5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
SMILESC=C(C)C[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C15H21N3O4/c1-10(2)7-12(17-5-3-16-4-6-17)11-8-13(18(21)22)15(20)14(19)9-11/h8-9,12,16,19-20H,1,3-7H2,2H3/t12-/m0/s1
InChIKeyWGPMRYPMLGPHKV-LBPRGKRZSA-N
MW307.35 g/mol
LogP1.92
Rot. Bonds5

About 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol

5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol (PubChem CID 171274238) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
PubChem CID171274238
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
SMILESC=C(C)C[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C15H21N3O4/c1-10(2)7-12(17-5-3-16-4-6-17)11-8-13(18(21)22)15(20)14(19)9-11/h8-9,12,16,19-20H,1,3-7H2,2H3/t12-/m0/s1
InChIKeyWGPMRYPMLGPHKV-LBPRGKRZSA-N
XLogP1.92
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171308750
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
CID 171297049
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171275793
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171274218
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol (CID 171274238) is 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol is C=C(C)C[C@@H](c1cc(O)c(O)c([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol?
The InChIKey is WGPMRYPMLGPHKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10(2)7-12(17-5-3-16-4-6-17)11-8-13(18(21)22)15(20)14(19)9-11/h8-9,12,16,19-20H,1,3-7H2,2H3/t12-/m0/s1.
What are the key properties of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol?
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol has a molecular weight of 307.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 171274238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).