1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol

C13H19ClN4O3 — CID 103888583

IUPAC1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1
InChIInChI=1S/C13H19ClN4O3/c1-13(2,19)9-16-3-5-17(6-4-16)12-8-10(18(20)21)7-11(14)15-12/h7-8,19H,3-6,9H2,1-2H3
InChIKeyQHDBPLKNNNBCMZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.54
Rot. Bonds4

About 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol

1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 103888583) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID103888583
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1
InChIInChI=1S/C13H19ClN4O3/c1-13(2,19)9-16-3-5-17(6-4-16)12-8-10(18(20)21)7-11(14)15-12/h7-8,19H,3-6,9H2,1-2H3
InChIKeyQHDBPLKNNNBCMZ-UHFFFAOYSA-N
XLogP1.54
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(6-chloro-4-nitro-2-pyridinyl)-4-ethylpiperazine
CID 103886373
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 113345967
2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine
CID 113346468
2-methyl-1-[4-(5-methyl-4-nitro-2-pyridinyl)piperazin-1-yl]propan-2-ol
CID 83260152
4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane
CID 103886479
2-chloro-6-(3-ethoxypiperidin-1-yl)-4-nitropyridine
CID 103886477
2-chloro-6-(3-methoxypiperidin-1-yl)-4-nitropyridine
CID 113346471
1-(6-chloro-4-nitro-2-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150503
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
2-chloro-6-(3-methoxy-4-methylpiperidin-1-yl)-4-nitropyridine
CID 102675166
1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63237417
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 46901714

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol (CID 103888583) is 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCN(c2cc([N+](=O)[O-])cc(Cl)n2)CC1.
What is the InChIKey of 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is QHDBPLKNNNBCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-13(2,19)9-16-3-5-17(6-4-16)12-8-10(18(20)21)7-11(14)15-12/h7-8,19H,3-6,9H2,1-2H3.
What are the key properties of 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 314.77 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 103888583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).