[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol

C12H17N3O3 — CID 155147218

IUPAC[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2)C(CO)C1
InChIInChI=1S/C12H17N3O3/c1-13-6-7-14(12(8-13)9-16)10-2-4-11(5-3-10)15(17)18/h2-5,12,16H,6-9H2,1H3
InChIKeyTVORYUFPHQWWNH-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.71
Rot. Bonds3

About [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol

[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol (PubChem CID 155147218) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol
PubChem CID155147218
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2)C(CO)C1
InChIInChI=1S/C12H17N3O3/c1-13-6-7-14(12(8-13)9-16)10-2-4-11(5-3-10)15(17)18/h2-5,12,16H,6-9H2,1H3
InChIKeyTVORYUFPHQWWNH-UHFFFAOYSA-N
XLogP0.71
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Dropropizine
CID 3169
Levodropropizine
CID 65859
Disperse red 1
CID 17886
Piperidine, 1-(4-nitrophenyl)-
CID 81049
4-(4-Nitrophenyl)morpholine
CID 25222
1-Piperazineethanol, 4-phenyl-
CID 96699
4-(2-Nitrophenyl)morpholine
CID 96365
Ethanol, 2,2'-((4-(2-(4-nitrophenyl)diazenyl)phenyl)imino)bis-
CID 17651
Ethanol, 2,2'-((4-nitrophenyl)imino)bis-
CID 87515
(2R)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol
CID 688451
(S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethanol
CID 11447382
Ethanol, 2,2'-((4-nitrosophenyl)imino)bis-
CID 77143

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol?
The IUPAC name of [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol (CID 155147218) is [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol.
What is the SMILES notation for [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol?
The canonical SMILES for [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol is CN1CCN(c2ccc([N+](=O)[O-])cc2)C(CO)C1.
What is the InChIKey of [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol?
The InChIKey is TVORYUFPHQWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-13-6-7-14(12(8-13)9-16)10-2-4-11(5-3-10)15(17)18/h2-5,12,16H,6-9H2,1H3.
What are the key properties of [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol?
[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol has a molecular weight of 251.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol is sourced from PubChem (CID 155147218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).