4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C12H16N4O3 — CID 2905606

IUPAC4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O3/c1-14-4-6-15(7-5-14)10-3-2-9(12(13)17)8-11(10)16(18)19/h2-3,8H,4-7H2,1H3,(H2,13,17)
InChIKeyCYNYEPZRJDLUGQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.45
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 2905606) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID2905606
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O3/c1-14-4-6-15(7-5-14)10-3-2-9(12(13)17)8-11(10)16(18)19/h2-3,8H,4-7H2,1H3,(H2,13,17)
InChIKeyCYNYEPZRJDLUGQ-UHFFFAOYSA-N
XLogP0.45
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.45
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 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 2905606) is 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is CYNYEPZRJDLUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14-4-6-15(7-5-14)10-3-2-9(12(13)17)8-11(10)16(18)19/h2-3,8H,4-7H2,1H3,(H2,13,17).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 264.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 2905606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).