3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol

C11H17N3O3 — CID 163504297

IUPAC3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol
SMILESCN1CCN(C2C=C(O)C=CC2[N+](=O)[O-])CC1
InChIInChI=1S/C11H17N3O3/c1-12-4-6-13(7-5-12)11-8-9(15)2-3-10(11)14(16)17/h2-3,8,10-11,15H,4-7H2,1H3
InChIKeyCXHGDHPBJPGUFP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.26
Rot. Bonds2

About 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol

3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol (PubChem CID 163504297) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol
PubChem CID163504297
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol
SMILESCN1CCN(C2C=C(O)C=CC2[N+](=O)[O-])CC1
InChIInChI=1S/C11H17N3O3/c1-12-4-6-13(7-5-12)11-8-9(15)2-3-10(11)14(16)17/h2-3,8,10-11,15H,4-7H2,1H3
InChIKeyCXHGDHPBJPGUFP-UHFFFAOYSA-N
XLogP0.26
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.26
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol (CID 163504297) is 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol is CN1CCN(C2C=C(O)C=CC2[N+](=O)[O-])CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol?
The InChIKey is CXHGDHPBJPGUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-12-4-6-13(7-5-12)11-8-9(15)2-3-10(11)14(16)17/h2-3,8,10-11,15H,4-7H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol?
3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol has a molecular weight of 239.27 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-4-nitrocyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 163504297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).