(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone

C12H14N4O5 — CID 2173476

IUPAC(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H14N4O5/c1-13-2-4-14(5-3-13)12(17)9-6-10(15(18)19)8-11(7-9)16(20)21/h6-8H,2-5H2,1H3
InChIKeyQJXVCACSGJSKAR-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.89
Rot. Bonds3

About (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone

(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 2173476) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID2173476
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H14N4O5/c1-13-2-4-14(5-3-13)12(17)9-6-10(15(18)19)8-11(7-9)16(20)21/h6-8H,2-5H2,1H3
InChIKeyQJXVCACSGJSKAR-UHFFFAOYSA-N
XLogP0.89
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone 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 (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone (CID 2173476) is (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QJXVCACSGJSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-13-2-4-14(5-3-13)12(17)9-6-10(15(18)19)8-11(7-9)16(20)21/h6-8H,2-5H2,1H3.
What are the key properties of (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone?
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 294.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2173476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).