2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile

C17H16N6O2 — CID 168608546

IUPAC2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O2/c18-10-13(11-19)15(12-20)21-14-5-6-16(17(9-14)23(24)25)22-7-3-1-2-4-8-22/h5-6,9,21H,1-4,7-8H2
InChIKeyKRQBWVAJMNWSHF-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.21
Rot. Bonds4

About 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile

2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608546) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608546
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N6O2/c18-10-13(11-19)15(12-20)21-14-5-6-16(17(9-14)23(24)25)22-7-3-1-2-4-8-22/h5-6,9,21H,1-4,7-8H2
InChIKeyKRQBWVAJMNWSHF-UHFFFAOYSA-N
XLogP3.21
TPSA129.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
3-chloropropyl N-[4-(azepan-1-yl)-3-nitrophenyl]carbamate
CID 56992532
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
2-(4-anilino-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606278
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 6037778
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile (CID 168608546) is 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is KRQBWVAJMNWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c18-10-13(11-19)15(12-20)21-14-5-6-16(17(9-14)23(24)25)22-7-3-1-2-4-8-22/h5-6,9,21H,1-4,7-8H2.
What are the key properties of 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile?
2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 336.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-3-nitroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).