4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide

C12H15ClN4O3 — CID 840058

IUPAC4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
SMILESCN1CCN(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15ClN4O3/c1-15-4-6-16(7-5-15)14-12(18)10-3-2-9(13)8-11(10)17(19)20/h2-3,8H,4-7H2,1H3,(H,14,18)
InChIKeyBVJBVVADNSZSTG-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.14
Rot. Bonds3

About 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide

4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide (PubChem CID 840058) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
PubChem CID840058
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
SMILESCN1CCN(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15ClN4O3/c1-15-4-6-16(7-5-15)14-12(18)10-3-2-9(13)8-11(10)17(19)20/h2-3,8H,4-7H2,1H3,(H,14,18)
InChIKeyBVJBVVADNSZSTG-UHFFFAOYSA-N
XLogP1.14
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.14
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'}

Analyze 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide (CID 840058) is 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide is CN1CCN(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The InChIKey is BVJBVVADNSZSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c1-15-4-6-16(7-5-15)14-12(18)10-3-2-9(13)8-11(10)17(19)20/h2-3,8H,4-7H2,1H3,(H,14,18).
What are the key properties of 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide has a molecular weight of 298.73 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide is sourced from PubChem (CID 840058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).