4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol

C12H16N4O3 — CID 135965166

IUPAC4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol
SMILES[H]/N=C(/c1ccc(O)c([N+](=O)[O-])c1)N1CCN(C)CC1
InChIInChI=1S/C12H16N4O3/c1-14-4-6-15(7-5-14)12(13)9-2-3-11(17)10(8-9)16(18)19/h2-3,8,13,17H,4-7H2,1H3/b13-12-
InChIKeyAZDSKHODMXZGAF-SEYXRHQNSA-N
MW264.28 g/mol
LogP0.87
Rot. Bonds2

About 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol

4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol (PubChem CID 135965166) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol.

Molecular Properties

Compound Name4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol
PubChem CID135965166
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol
SMILES[H]/N=C(/c1ccc(O)c([N+](=O)[O-])c1)N1CCN(C)CC1
InChIInChI=1S/C12H16N4O3/c1-14-4-6-15(7-5-14)12(13)9-2-3-11(17)10(8-9)16(18)19/h2-3,8,13,17H,4-7H2,1H3/b13-12-
InChIKeyAZDSKHODMXZGAF-SEYXRHQNSA-N
XLogP0.87
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol 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

2-nitro-4-(pyrrolidine-1-carboximidoyl)phenol
CID 135965167
2-nitro-4-(piperidine-1-carboximidoyl)phenol
CID 135965160
2-nitro-4-(pyrrolidine-1-carboximidoyl)aniline
CID 70556660
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(4-methylphenyl)-(4-methylpiperazin-1-yl)methanimine
CID 63179139
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 168527760
4-[2-(1-methylpiperidin-4-yl)ethenyl]-2-nitrophenol
CID 76609179

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol?
The IUPAC name of 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol (CID 135965166) is 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol.
What is the SMILES notation for 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol?
The canonical SMILES for 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol is [H]/N=C(/c1ccc(O)c([N+](=O)[O-])c1)N1CCN(C)CC1.
What is the InChIKey of 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol?
The InChIKey is AZDSKHODMXZGAF-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14-4-6-15(7-5-14)12(13)9-2-3-11(17)10(8-9)16(18)19/h2-3,8,13,17H,4-7H2,1H3/b13-12-.
What are the key properties of 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol?
4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol has a molecular weight of 264.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazine-1-carboximidoyl)-2-nitrophenol is sourced from PubChem (CID 135965166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).