2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine

C31H49ClN12O4 — CID 159281708

About 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine

2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine (PubChem CID 159281708) has the molecular formula C31H49ClN12O4 and a molecular weight of 689.27 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine
• PubChem CID: 159281708
• Molecular Formula: C31H49ClN12O4
• Molecular Weight: 689.27 g/mol
• Exact Mass: 688.37
• IUPAC Name: 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine
• SMILES: C.CN1CCN(c2ncccc2N)CC1.CN1CCN(c2ncccc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1cccnc1Cl
• InChI: InChI=1S/C10H14N4O2.C10H16N4.C5H3ClN2O2.C5H12N2.CH4/c1-12-5-7-13(8-6-12)10-9(14(15)16)3-2-4-11-10;1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10;6-5-4(8(9)10)2-1-3-7-5;1-7-4-2-6-3-5-7;/h2-4H,5-8H2,1H3;2-4H,5-8,11H2,1H3;1-3H;6H,2-5H2,1H3;1H4
• InChIKey: KYZMXZVVUFGYPQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 179.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.27
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine?

The IUPAC name of 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine (CID 159281708) is 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine.

What is the SMILES notation for 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine?

The canonical SMILES for 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine is C.CN1CCN(c2ncccc2N)CC1.CN1CCN(c2ncccc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1cccnc1Cl.

What is the InChIKey of 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine?

The InChIKey is KYZMXZVVUFGYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2.C10H16N4.C5H3ClN2O2.C5H12N2.CH4/c1-12-5-7-13(8-6-12)10-9(14(15)16)3-2-4-11-10;1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10;6-5-4(8(9)10)2-1-3-7-5;1-7-4-2-6-3-5-7;/h2-4H,5-8H2,1H3;2-4H,5-8,11H2,1H3;1-3H;6H,2-5H2,1H3;1H4.

What are the key properties of 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine?

2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine has a molecular weight of 689.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine is sourced from PubChem (CID 159281708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).