(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one

C15H18BrNO — CID 110538213

IUPAC(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccccc2Br)C1
InChIInChI=1S/C15H18BrNO/c1-2-8-17-9-7-15(18)13(11-17)10-12-5-3-4-6-14(12)16/h3-6,10H,2,7-9,11H2,1H3/b13-10+
InChIKeyVNTALDNRFJHVEE-JLHYYAGUSA-N
MW308.22 g/mol
LogP3.52
Rot. Bonds3

About (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one

(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one (PubChem CID 110538213) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
PubChem CID110538213
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccccc2Br)C1
InChIInChI=1S/C15H18BrNO/c1-2-8-17-9-7-15(18)13(11-17)10-12-5-3-4-6-14(12)16/h3-6,10H,2,7-9,11H2,1H3/b13-10+
InChIKeyVNTALDNRFJHVEE-JLHYYAGUSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(5-bromo-2-methoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110536626
(3E)-3-[(2,6-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110538697
(3E)-3-[(2-methyl-1H-indol-3-yl)methylidene]-1-propylpiperidin-4-one
CID 110539390
(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
CID 110540554
(3E)-3-[(4-tert-butylphenyl)methylidene]-1-propylpiperidin-4-one
CID 110539265
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 110538571
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1-propylpiperidin-4-one
CID 110539420
2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3512133
(3E,5E)-3,5-bis[(2,3-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581645
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
CID 110537492

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one?
The IUPAC name of (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one (CID 110538213) is (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one is CCCN1CCC(=O)/C(=C/c2ccccc2Br)C1.
What is the InChIKey of (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one?
The InChIKey is VNTALDNRFJHVEE-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-2-8-17-9-7-15(18)13(11-17)10-12-5-3-4-6-14(12)16/h3-6,10H,2,7-9,11H2,1H3/b13-10+.
What are the key properties of (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one?
(3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one has a molecular weight of 308.22 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-bromophenyl)methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 110538213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).