2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile

C14H14ClN3O2 — CID 163219774

IUPAC2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile
SMILESC=CC1CCCCN1c1cc(Cl)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O2/c1-2-11-5-3-4-6-17(11)13-8-12(15)10(9-16)7-14(13)18(19)20/h2,7-8,11H,1,3-6H2
InChIKeyRMZABBVTECVFAN-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.66
Rot. Bonds3

About 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile

2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile (PubChem CID 163219774) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile
PubChem CID163219774
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile
SMILESC=CC1CCCCN1c1cc(Cl)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O2/c1-2-11-5-3-4-6-17(11)13-8-12(15)10(9-16)7-14(13)18(19)20/h2,7-8,11H,1,3-6H2
InChIKeyRMZABBVTECVFAN-UHFFFAOYSA-N
XLogP3.66
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-chloro-5-nitro-4-[2-[2-(2-trimethylsilylethoxymethoxy)ethoxymethyl]piperidin-1-yl]benzonitrile
CID 163219801
1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 2950306
1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde
CID 106892004
2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 163219894
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
4-(2-acetylpiperidin-1-yl)-2-chlorobenzonitrile
CID 55256246
2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 62663598

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile (CID 163219774) is 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile is C=CC1CCCCN1c1cc(Cl)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile?
The InChIKey is RMZABBVTECVFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-11-5-3-4-6-17(11)13-8-12(15)10(9-16)7-14(13)18(19)20/h2,7-8,11H,1,3-6H2.
What are the key properties of 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile?
2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile has a molecular weight of 291.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethenylpiperidin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 163219774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).