1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile

C15H16BrN3 — CID 142527657

IUPAC1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile
SMILESC=Nc1ccc(N2CCC(C#N)CC2)cc1C(=C)Br
InChIInChI=1S/C15H16BrN3/c1-11(16)14-9-13(3-4-15(14)18-2)19-7-5-12(10-17)6-8-19/h3-4,9,12H,1-2,5-8H2
InChIKeyMBHMWIVALWIQDH-UHFFFAOYSA-N
MW318.22 g/mol
LogP4.12
Rot. Bonds3

About 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile

1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile (PubChem CID 142527657) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile
PubChem CID142527657
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile
SMILESC=Nc1ccc(N2CCC(C#N)CC2)cc1C(=C)Br
InChIInChI=1S/C15H16BrN3/c1-11(16)14-9-13(3-4-15(14)18-2)19-7-5-12(10-17)6-8-19/h3-4,9,12H,1-2,5-8H2
InChIKeyMBHMWIVALWIQDH-UHFFFAOYSA-N
XLogP4.12
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile (CID 142527657) is 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile is C=Nc1ccc(N2CCC(C#N)CC2)cc1C(=C)Br.
What is the InChIKey of 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile?
The InChIKey is MBHMWIVALWIQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c1-11(16)14-9-13(3-4-15(14)18-2)19-7-5-12(10-17)6-8-19/h3-4,9,12H,1-2,5-8H2.
What are the key properties of 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile?
1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile has a molecular weight of 318.22 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-bromoethenyl)-4-(methylideneamino)phenyl]piperidine-4-carbonitrile is sourced from PubChem (CID 142527657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).