2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal

C15H22N4O3 — CID 87488643

IUPAC2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal
SMILESCc1cc(N2CCN(CC(C)(C)C=O)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O3/c1-12-8-14(16-9-13(12)19(21)22)18-6-4-17(5-7-18)10-15(2,3)11-20/h8-9,11H,4-7,10H2,1-3H3
InChIKeyQSAGZDRUWBHXSX-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.65
Rot. Bonds5

About 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal

2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal (PubChem CID 87488643) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal
PubChem CID87488643
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal
SMILESCc1cc(N2CCN(CC(C)(C)C=O)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O3/c1-12-8-14(16-9-13(12)19(21)22)18-6-4-17(5-7-18)10-15(2,3)11-20/h8-9,11H,4-7,10H2,1-3H3
InChIKeyQSAGZDRUWBHXSX-UHFFFAOYSA-N
XLogP1.65
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal?
The IUPAC name of 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal (CID 87488643) is 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal.
What is the SMILES notation for 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal?
The canonical SMILES for 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal is Cc1cc(N2CCN(CC(C)(C)C=O)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal?
The InChIKey is QSAGZDRUWBHXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-12-8-14(16-9-13(12)19(21)22)18-6-4-17(5-7-18)10-15(2,3)11-20/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal?
2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal has a molecular weight of 306.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanal is sourced from PubChem (CID 87488643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).