2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide

C13H16ClN5O4 — CID 169369027

IUPAC2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cc(N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN5O4/c14-8-13(15)16-9-6-11(17-4-2-1-3-5-17)12(19(22)23)7-10(9)18(20)21/h6-7H,1-5,8H2,(H2,15,16)
InChIKeyUNEDJSOSKBTQBR-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.72
Rot. Bonds5

About 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide

2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide (PubChem CID 169369027) has the molecular formula C13H16ClN5O4 and a molecular weight of 341.76 g/mol. Its IUPAC name is 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
PubChem CID169369027
Molecular FormulaC13H16ClN5O4
Molecular Weight341.76 g/mol
Exact Mass341.09
IUPAC Name2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cc(N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN5O4/c14-8-13(15)16-9-6-11(17-4-2-1-3-5-17)12(19(22)23)7-10(9)18(20)21/h6-7H,1-5,8H2,(H2,15,16)
InChIKeyUNEDJSOSKBTQBR-UHFFFAOYSA-N
XLogP2.72
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(5-azido-2,4-dinitrophenyl)piperidine
CID 169326393
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide
CID 169367449
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390
3-[(1-amino-2-chloroethylidene)amino]-4-nitrobenzamide
CID 169368533
4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935316
2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
CID 7154427
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
1-(2,4-dinitrophenyl)azocane
CID 9311675

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide (CID 169369027) is 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide is N/C(CCl)=N/c1cc(N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide?
The InChIKey is UNEDJSOSKBTQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O4/c14-8-13(15)16-9-6-11(17-4-2-1-3-5-17)12(19(22)23)7-10(9)18(20)21/h6-7H,1-5,8H2,(H2,15,16).
What are the key properties of 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide?
2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide has a molecular weight of 341.76 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide is sourced from PubChem (CID 169369027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).