[2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol

C18H20N4O6 — CID 2728476

IUPAC[2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3CO)CC2)c(CO)c1
InChIInChI=1S/C18H20N4O6/c23-11-13-9-15(21(25)26)1-3-17(13)19-5-7-20(8-6-19)18-4-2-16(22(27)28)10-14(18)12-24/h1-4,9-10,23-24H,5-8,11-12H2
InChIKeyNECKQRGDKQXPQD-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.81
Rot. Bonds6

About [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol

[2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol (PubChem CID 2728476) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol
PubChem CID2728476
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name[2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3CO)CC2)c(CO)c1
InChIInChI=1S/C18H20N4O6/c23-11-13-9-15(21(25)26)1-3-17(13)19-5-7-20(8-6-19)18-4-2-16(22(27)28)10-14(18)12-24/h1-4,9-10,23-24H,5-8,11-12H2
InChIKeyNECKQRGDKQXPQD-UHFFFAOYSA-N
XLogP1.81
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol?
The IUPAC name of [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol (CID 2728476) is [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol.
What is the SMILES notation for [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol?
The canonical SMILES for [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol is O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3CO)CC2)c(CO)c1.
What is the InChIKey of [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol?
The InChIKey is NECKQRGDKQXPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6/c23-11-13-9-15(21(25)26)1-3-17(13)19-5-7-20(8-6-19)18-4-2-16(22(27)28)10-14(18)12-24/h1-4,9-10,23-24H,5-8,11-12H2.
What are the key properties of [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol?
[2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol has a molecular weight of 388.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(hydroxymethyl)-4-nitrophenyl]piperazin-1-yl]-5-nitrophenyl]methanol is sourced from PubChem (CID 2728476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).