(4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone

C12H15N3O3 — CID 686511

IUPAC(4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone
SMILESCN1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15N3O3/c1-13-6-8-14(9-7-13)12(16)10-4-2-3-5-11(10)15(17)18/h2-5H,6-9H2,1H3
InChIKeyYRQBFQMVTVLQGD-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.98
Rot. Bonds2

About (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone

(4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone (PubChem CID 686511) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone
PubChem CID686511
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone
SMILESCN1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15N3O3/c1-13-6-8-14(9-7-13)12(16)10-4-2-3-5-11(10)15(17)18/h2-5H,6-9H2,1H3
InChIKeyYRQBFQMVTVLQGD-UHFFFAOYSA-N
XLogP0.98
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylpiperazin-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone (CID 686511) is (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone is CN1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is YRQBFQMVTVLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-13-6-8-14(9-7-13)12(16)10-4-2-3-5-11(10)15(17)18/h2-5H,6-9H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone?
(4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 249.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 686511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).