5-(4-methylpiperazin-1-yl)-2-nitroaniline

C11H16N4O2 — CID 2760034

IUPAC5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3
InChIKeyMWLBMGPQZJDFKZ-UHFFFAOYSA-N
MW236.28 g/mol
LogP0.93
Rot. Bonds2

About 5-(4-methylpiperazin-1-yl)-2-nitroaniline

5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 2760034) has the molecular formula C11H16N4O2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID2760034
Molecular FormulaC11H16N4O2
Molecular Weight236.28 g/mol
Exact Mass236.13
IUPAC Name5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3
InChIKeyMWLBMGPQZJDFKZ-UHFFFAOYSA-N
XLogP0.93
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 2760034) is 5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-nitroaniline is CN1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is MWLBMGPQZJDFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-nitroaniline?
5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 236.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 2760034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).