(2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile

C14H13BrN2O — CID 59079496

IUPAC(2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile
SMILESN#C/C(C(=O)c1ccc(Br)cc1)=C1\CCCCN1
InChIInChI=1S/C14H13BrN2O/c15-11-6-4-10(5-7-11)14(18)12(9-16)13-3-1-2-8-17-13/h4-7,17H,1-3,8H2/b13-12-
InChIKeyHMIGKWVYMRYNTR-SEYXRHQNSA-N
MW305.17 g/mol
LogP3.18
Rot. Bonds2

About (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile

(2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile (PubChem CID 59079496) has the molecular formula C14H13BrN2O and a molecular weight of 305.17 g/mol. Its IUPAC name is (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile.

Molecular Properties

Compound Name(2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile
PubChem CID59079496
Molecular FormulaC14H13BrN2O
Molecular Weight305.17 g/mol
Exact Mass304.02
IUPAC Name(2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile
SMILESN#C/C(C(=O)c1ccc(Br)cc1)=C1\CCCCN1
InChIInChI=1S/C14H13BrN2O/c15-11-6-4-10(5-7-11)14(18)12(9-16)13-3-1-2-8-17-13/h4-7,17H,1-3,8H2/b13-12-
InChIKeyHMIGKWVYMRYNTR-SEYXRHQNSA-N
XLogP3.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile?
The IUPAC name of (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile (CID 59079496) is (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile.
What is the SMILES notation for (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile?
The canonical SMILES for (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile is N#C/C(C(=O)c1ccc(Br)cc1)=C1\CCCCN1.
What is the InChIKey of (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile?
The InChIKey is HMIGKWVYMRYNTR-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-11-6-4-10(5-7-11)14(18)12(9-16)13-3-1-2-8-17-13/h4-7,17H,1-3,8H2/b13-12-.
What are the key properties of (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile?
(2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile has a molecular weight of 305.17 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(4-bromophenyl)-3-oxo-2-piperidin-2-ylidenepropanenitrile is sourced from PubChem (CID 59079496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).