dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate

C21H31ClK2N8O7 — CID 157208095

IUPACdipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate
SMILESCN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=CO[O-].O=[N+]([O-])c1ccc(Cl)nc1.[H-].[K+].[K+]
InChIInChI=1S/C10H14N4O2.C5H3ClN2O2.C5H12N2.CH2O3.2K.H/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;2-1-4-3;;;/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeySNLDYAMFXMDOIG-UHFFFAOYSA-M
MW621.18 g/mol
LogP-5.54
Rot. Bonds4

About dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate

dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate (PubChem CID 157208095) has the molecular formula C21H31ClK2N8O7 and a molecular weight of 621.18 g/mol. Its IUPAC name is dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate.

Molecular Properties

Compound Namedipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate
PubChem CID157208095
Molecular FormulaC21H31ClK2N8O7
Molecular Weight621.18 g/mol
Exact Mass620.13
IUPAC Namedipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate
SMILESCN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=CO[O-].O=[N+]([O-])c1ccc(Cl)nc1.[H-].[K+].[K+]
InChIInChI=1S/C10H14N4O2.C5H3ClN2O2.C5H12N2.CH2O3.2K.H/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;2-1-4-3;;;/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeySNLDYAMFXMDOIG-UHFFFAOYSA-M
XLogP-5.54
TPSA183.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 5-5.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate with MolForge

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Related Compounds

3-Chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;5-chloro-6-(4,4-difluoropiperidin-1-yl)pyridin-3-amine
CID 156213019
1-(3-Chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
CID 156565847
1-(3-Chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
CID 156565942
1-(5-Nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
CID 156566091
2-Chloro-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine
CID 160140793
6-chloro-3-nitro-N-pyridin-2-ylpyridin-2-amine
CID 8122202
2-[1-(1-Methoxycarbonylpiperidin-4-yl)-piperidin-4-yl]amino-3-nitropyridine
CID 17831077
N-(4-chlorophenyl)-5-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 21080891
6-chloro-3-nitro-N-[1-(pyridin-2-yl)ethyl]pyridin-2-amine
CID 43524568
N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 58865720
6-bromo-3,4-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-1-(6-nitro-3-pyridinyl)piperazin-2-amine
CID 67464782
4-(3-Chloro-5-nitro-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine
CID 68247316

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate?
The IUPAC name of dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate (CID 157208095) is dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate.
What is the SMILES notation for dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate?
The canonical SMILES for dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate is CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=CO[O-].O=[N+]([O-])c1ccc(Cl)nc1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate?
The InChIKey is SNLDYAMFXMDOIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N4O2.C5H3ClN2O2.C5H12N2.CH2O3.2K.H/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;2-1-4-3;;;/h2-3,8H,4-7H2,1H3;1-3H;6H,2-5H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate?
dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate has a molecular weight of 621.18 g/mol, XLogP of -5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate is sourced from PubChem (CID 157208095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).