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

C40H55ClF3N13O8 — CID 167559267

IUPAC5-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
SMILESC.CCN1CCN(c2ccc(N)nc2)CC1.CCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCCCC2)cn1
InChIInChI=1S/C11H16N4O2.C11H18N4.C10H13N3O2.C5H3ClN2O2.C2HF3O2.CH4/c1-2-13-5-7-14(8-6-13)10-3-4-11(12-9-10)15(16)17;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10;14-13(15)10-5-4-9(8-11-10)12-6-2-1-3-7-12;6-4-1-2-5(7-3-4)8(9)10;3-2(4,5)1(6)7;/h3-4,9H,2,5-8H2,1H3;3-4,9H,2,5-8H2,1H3,(H2,12,13);4-5,8H,1-3,6-7H2;1-3H;(H,6,7);1H4
InChIKeyDNLCYVSDSROSBM-UHFFFAOYSA-N
MW938.41 g/mol
LogP6.83
Rot. Bonds8

About 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

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 (PubChem CID 167559267) has the molecular formula C40H55ClF3N13O8 and a molecular weight of 938.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167559267
Molecular FormulaC40H55ClF3N13O8
Molecular Weight938.41 g/mol
Exact Mass937.39
IUPAC Name5-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
SMILESC.CCN1CCN(c2ccc(N)nc2)CC1.CCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCCCC2)cn1
InChIInChI=1S/C11H16N4O2.C11H18N4.C10H13N3O2.C5H3ClN2O2.C2HF3O2.CH4/c1-2-13-5-7-14(8-6-13)10-3-4-11(12-9-10)15(16)17;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10;14-13(15)10-5-4-9(8-11-10)12-6-2-1-3-7-12;6-4-1-2-5(7-3-4)8(9)10;3-2(4,5)1(6)7;/h3-4,9H,2,5-8H2,1H3;3-4,9H,2,5-8H2,1H3,(H2,12,13);4-5,8H,1-3,6-7H2;1-3H;(H,6,7);1H4
InChIKeyDNLCYVSDSROSBM-UHFFFAOYSA-N
XLogP6.83
TPSA260.50 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.41
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCN1CCN(c2ccc(N)nc2)CC1.CCN1CCN(c2ccc([N+](=O)[O-])nc2)CC1.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCCCC2)cn1.
What is the InChIKey of 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?
The InChIKey is DNLCYVSDSROSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2.C11H18N4.C10H13N3O2.C5H3ClN2O2.C2HF3O2.CH4/c1-2-13-5-7-14(8-6-13)10-3-4-11(12-9-10)15(16)17;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10;14-13(15)10-5-4-9(8-11-10)12-6-2-1-3-7-12;6-4-1-2-5(7-3-4)8(9)10;3-2(4,5)1(6)7;/h3-4,9H,2,5-8H2,1H3;3-4,9H,2,5-8H2,1H3,(H2,12,13);4-5,8H,1-3,6-7H2;1-3H;(H,6,7);1H4.
What are the key properties of 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?
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 has a molecular weight of 938.41 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167559267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).