(E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile

C16H18BrN3O — CID 177321663

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCCC1CCN(C(=O)/C(C#N)=C/c2cccc(Br)n2)CC1
InChIInChI=1S/C16H18BrN3O/c1-2-12-6-8-20(9-7-12)16(21)13(11-18)10-14-4-3-5-15(17)19-14/h3-5,10,12H,2,6-9H2,1H3/b13-10+
InChIKeyDQDMDRPNOBQCAR-JLHYYAGUSA-N
MW348.24 g/mol
LogP3.40
Rot. Bonds3

About (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile

(E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 177321663) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID177321663
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCCC1CCN(C(=O)/C(C#N)=C/c2cccc(Br)n2)CC1
InChIInChI=1S/C16H18BrN3O/c1-2-12-6-8-20(9-7-12)16(21)13(11-18)10-14-4-3-5-15(17)19-14/h3-5,10,12H,2,6-9H2,1H3/b13-10+
InChIKeyDQDMDRPNOBQCAR-JLHYYAGUSA-N
XLogP3.40
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile (CID 177321663) is (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile is CCC1CCN(C(=O)/C(C#N)=C/c2cccc(Br)n2)CC1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is DQDMDRPNOBQCAR-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-2-12-6-8-20(9-7-12)16(21)13(11-18)10-14-4-3-5-15(17)19-14/h3-5,10,12H,2,6-9H2,1H3/b13-10+.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 348.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-(4-ethylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 177321663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).