2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine

C33H55ClN12O5 — CID 159098088

IUPAC2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine
SMILESC.CCO.CN1CCN(c2ccc(N)cn2)CC1.CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C10H14N4O2.C10H16N4.C5H3ClN2O2.C5H12N2.C2H6O.CH4/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;1-2-3;/h2-3,8H,4-7H2,1H3;2-3,8H,4-7,11H2,1H3;1-3H;6H,2-5H2,1H3;3H,2H2,1H3;1H4
InChIKeyKCXQXZXQGHRKLR-UHFFFAOYSA-N
MW735.34 g/mol
LogP2.96
Rot. Bonds4

About 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine

2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine (PubChem CID 159098088) has the molecular formula C33H55ClN12O5 and a molecular weight of 735.34 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine
PubChem CID159098088
Molecular FormulaC33H55ClN12O5
Molecular Weight735.34 g/mol
Exact Mass734.41
IUPAC Name2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine
SMILESC.CCO.CN1CCN(c2ccc(N)cn2)CC1.CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C10H14N4O2.C10H16N4.C5H3ClN2O2.C5H12N2.C2H6O.CH4/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;1-2-3;/h2-3,8H,4-7H2,1H3;2-3,8H,4-7,11H2,1H3;1-3H;6H,2-5H2,1H3;3H,2H2,1H3;1H4
InChIKeyKCXQXZXQGHRKLR-UHFFFAOYSA-N
XLogP2.96
TPSA199.43 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.34
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

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
5-Chloro-2-nitropyridine;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane;2-nitro-5-piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 167559267
Tetrakis[3-(2-pyridylamino)pyridine-kappaN]nickel(II) bis(perchlorate) ethanol disolvate
CID 139074435
4-(3-Chloro-5-nitro-2-pyridinyl)-2-ethyl-1-piperidin-4-ylpiperazine
CID 68247316
3-nitro-N-pentylpyridin-2-amine;2-N-pentylpyridine-2,5-diamine;bis(piperidine)
CID 69388519
N-ethyl-2-piperazin-1-ylpyridin-3-amine;1-(3-nitro-2-pyridinyl)piperazine
CID 70442044
2-chloro-3,5-dinitropyridine;ethane;3-nitro-2-N-(2-piperidin-1-ylethyl)pyridine-2,5-diamine;2-piperidin-1-ylethanamine;propane
CID 144516043
2-Chloro-3-nitropyridin-4-amine;1,1-diiodoethane;methanol;3-nitro-2-piperidin-1-ylpyridin-4-amine;2-piperidin-1-ylpyridine-3,4-diamine;vanadium
CID 157062547
1-(5-Nitro-2-pyridinyl)-4-pyridin-4-ylpiperazine;6-(4-pyridin-4-ylpiperazin-1-yl)pyridin-3-amine
CID 157081232
2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine
CID 157151515
Dipotassium;2-chloro-5-nitropyridine;hydride;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;oxido formate
CID 157208095

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The IUPAC name of 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine (CID 159098088) is 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine.
What is the SMILES notation for 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The canonical SMILES for 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine is C.CCO.CN1CCN(c2ccc(N)cn2)CC1.CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1.CN1CCNCC1.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The InChIKey is KCXQXZXQGHRKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2.C10H16N4.C5H3ClN2O2.C5H12N2.C2H6O.CH4/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)14(15)16;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;6-5-2-1-4(3-7-5)8(9)10;1-7-4-2-6-3-5-7;1-2-3;/h2-3,8H,4-7H2,1H3;2-3,8H,4-7,11H2,1H3;1-3H;6H,2-5H2,1H3;3H,2H2,1H3;1H4.
What are the key properties of 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine?
2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine has a molecular weight of 735.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;ethanol;methane;1-methyl-4-(5-nitro-2-pyridinyl)piperazine;1-methylpiperazine;6-(4-methylpiperazin-1-yl)pyridin-3-amine is sourced from PubChem (CID 159098088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).