2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile

C21H17N7O2 — CID 6217479

IUPAC2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)c1c(C#N)c(N)nc(N2CCCCC2)c1C#N
InChIInChI=1S/C21H17N7O2/c22-11-15(9-14-5-4-6-16(10-14)28(29)30)19-17(12-23)20(25)26-21(18(19)13-24)27-7-2-1-3-8-27/h4-6,9-10H,1-3,7-8H2,(H2,25,26)/b15-9+
InChIKeyBIOHBFWWQDDBSB-OQLLNIDSSA-N
MW399.41 g/mol
LogP3.37
Rot. Bonds4

About 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile

2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile (PubChem CID 6217479) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile
PubChem CID6217479
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)c1c(C#N)c(N)nc(N2CCCCC2)c1C#N
InChIInChI=1S/C21H17N7O2/c22-11-15(9-14-5-4-6-16(10-14)28(29)30)19-17(12-23)20(25)26-21(18(19)13-24)27-7-2-1-3-8-27/h4-6,9-10H,1-3,7-8H2,(H2,25,26)/b15-9+
InChIKeyBIOHBFWWQDDBSB-OQLLNIDSSA-N
XLogP3.37
TPSA156.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile (CID 6217479) is 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile is N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1c(C#N)c(N)nc(N2CCCCC2)c1C#N.
What is the InChIKey of 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The InChIKey is BIOHBFWWQDDBSB-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H17N7O2/c22-11-15(9-14-5-4-6-16(10-14)28(29)30)19-17(12-23)20(25)26-21(18(19)13-24)27-7-2-1-3-8-27/h4-6,9-10H,1-3,7-8H2,(H2,25,26)/b15-9+.
What are the key properties of 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile?
2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile has a molecular weight of 399.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 6217479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).