3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine

C15H14BrNO — CID 162118640

IUPAC3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine
SMILESC#CCOc1ccc(C2=CCC(Br)C(=C)N2)cc1
InChIInChI=1S/C15H14BrNO/c1-3-10-18-13-6-4-12(5-7-13)15-9-8-14(16)11(2)17-15/h1,4-7,9,14,17H,2,8,10H2
InChIKeyDSYVCUJZFINMLE-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.31
Rot. Bonds3

About 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine

3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine (PubChem CID 162118640) has the molecular formula C15H14BrNO and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine.

Molecular Properties

Compound Name3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine
PubChem CID162118640
Molecular FormulaC15H14BrNO
Molecular Weight304.19 g/mol
Exact Mass303.03
IUPAC Name3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine
SMILESC#CCOc1ccc(C2=CCC(Br)C(=C)N2)cc1
InChIInChI=1S/C15H14BrNO/c1-3-10-18-13-6-4-12(5-7-13)15-9-8-14(16)11(2)17-15/h1,4-7,9,14,17H,2,8,10H2
InChIKeyDSYVCUJZFINMLE-UHFFFAOYSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine?
The IUPAC name of 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine (CID 162118640) is 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine.
What is the SMILES notation for 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine?
The canonical SMILES for 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine is C#CCOc1ccc(C2=CCC(Br)C(=C)N2)cc1.
What is the InChIKey of 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine?
The InChIKey is DSYVCUJZFINMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO/c1-3-10-18-13-6-4-12(5-7-13)15-9-8-14(16)11(2)17-15/h1,4-7,9,14,17H,2,8,10H2.
What are the key properties of 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine?
3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine has a molecular weight of 304.19 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylidene-6-(4-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyridine is sourced from PubChem (CID 162118640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).