5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride

C84H100BrClN24O18 — CID 158695623

IUPAC5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCOC(=O)C1CCNCC1.Cl.N#CC1CCN(c2ccc(NC(=O)Cc3ccccn3)nc2)CC1.N#CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1.N#CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1.NC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.O=C(O)Cc1ccccn1.O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C18H19N5O.C13H17N3O4.C11H14N4O3.2C11H12N4O2.C8H15NO2.C7H7NO2.C5H3BrN2O2.ClH/c19-12-14-6-9-23(10-7-14)16-4-5-17(21-13-16)22-18(24)11-15-3-1-2-8-20-15;1-2-20-13(17)10-5-7-15(8-6-10)11-3-4-12(14-9-11)16(18)19;12-11(16)8-3-5-14(6-4-8)9-1-2-10(13-7-9)15(17)18;2*12-7-9-3-5-14(6-4-9)10-1-2-11(13-8-10)15(16)17;1-2-11-8(10)7-3-5-9-6-4-7;9-7(10)5-6-3-1-2-4-8-6;6-4-1-2-5(7-3-4)8(9)10;/h1-5,8,13-14H,6-7,9-11H2,(H,21,22,24);3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H2,12,16);2*1-2,8-9H,3-6H2;7,9H,2-6H2,1H3;1-4H,5H2,(H,9,10);1-3H;1H
InChIKeyIIHRSOOUAKNOLJ-UHFFFAOYSA-N
MW1849.23 g/mol
LogP11.75
Rot. Bonds20

About 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride

5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride (PubChem CID 158695623) has the molecular formula C84H100BrClN24O18 and a molecular weight of 1849.23 g/mol. Its IUPAC name is 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride
PubChem CID158695623
Molecular FormulaC84H100BrClN24O18
Molecular Weight1849.23 g/mol
Exact Mass1846.65
IUPAC Name5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCOC(=O)C1CCNCC1.Cl.N#CC1CCN(c2ccc(NC(=O)Cc3ccccn3)nc2)CC1.N#CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1.N#CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1.NC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.O=C(O)Cc1ccccn1.O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C18H19N5O.C13H17N3O4.C11H14N4O3.2C11H12N4O2.C8H15NO2.C7H7NO2.C5H3BrN2O2.ClH/c19-12-14-6-9-23(10-7-14)16-4-5-17(21-13-16)22-18(24)11-15-3-1-2-8-20-15;1-2-20-13(17)10-5-7-15(8-6-10)11-3-4-12(14-9-11)16(18)19;12-11(16)8-3-5-14(6-4-8)9-1-2-10(13-7-9)15(17)18;2*12-7-9-3-5-14(6-4-9)10-1-2-11(13-8-10)15(16)17;1-2-11-8(10)7-3-5-9-6-4-7;9-7(10)5-6-3-1-2-4-8-6;6-4-1-2-5(7-3-4)8(9)10;/h1-5,8,13-14H,6-7,9-11H2,(H,21,22,24);3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H2,12,16);2*1-2,8-9H,3-6H2;7,9H,2-6H2,1H3;1-4H,5H2,(H,9,10);1-3H;1H
InChIKeyIIHRSOOUAKNOLJ-UHFFFAOYSA-N
XLogP11.75
TPSA580.51 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.23
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride?
The IUPAC name of 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride (CID 158695623) is 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride.
What is the SMILES notation for 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride?
The canonical SMILES for 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride is CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCOC(=O)C1CCNCC1.Cl.N#CC1CCN(c2ccc(NC(=O)Cc3ccccn3)nc2)CC1.N#CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1.N#CC1CCN(c2ccc([N+](=O)[O-])nc2)CC1.NC(=O)C1CCN(c2ccc([N+](=O)[O-])nc2)CC1.O=C(O)Cc1ccccn1.O=[N+]([O-])c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride?
The InChIKey is IIHRSOOUAKNOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.C13H17N3O4.C11H14N4O3.2C11H12N4O2.C8H15NO2.C7H7NO2.C5H3BrN2O2.ClH/c19-12-14-6-9-23(10-7-14)16-4-5-17(21-13-16)22-18(24)11-15-3-1-2-8-20-15;1-2-20-13(17)10-5-7-15(8-6-10)11-3-4-12(14-9-11)16(18)19;12-11(16)8-3-5-14(6-4-8)9-1-2-10(13-7-9)15(17)18;2*12-7-9-3-5-14(6-4-9)10-1-2-11(13-8-10)15(16)17;1-2-11-8(10)7-3-5-9-6-4-7;9-7(10)5-6-3-1-2-4-8-6;6-4-1-2-5(7-3-4)8(9)10;/h1-5,8,13-14H,6-7,9-11H2,(H,21,22,24);3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H2,12,16);2*1-2,8-9H,3-6H2;7,9H,2-6H2,1H3;1-4H,5H2,(H,9,10);1-3H;1H.
What are the key properties of 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride?
5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride has a molecular weight of 1849.23 g/mol, XLogP of 11.75, 20 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitropyridine;N-[5-(4-cyanopiperidin-1-yl)-2-pyridinyl]-2-pyridin-2-ylacetamide;ethyl 1-(6-nitro-3-pyridinyl)piperidine-4-carboxylate;ethyl piperidine-4-carboxylate;bis(1-(6-nitro-3-pyridinyl)piperidine-4-carbonitrile);1-(6-nitro-3-pyridinyl)piperidine-4-carboxamide;2-pyridin-2-ylacetic acid;hydrochloride is sourced from PubChem (CID 158695623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).