3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine

C13H16BrNO — CID 79879469

IUPAC3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine
SMILESCOc1ccc(C=C2CCCNC2)cc1Br
InChIInChI=1S/C13H16BrNO/c1-16-13-5-4-10(8-12(13)14)7-11-3-2-6-15-9-11/h4-5,7-8,15H,2-3,6,9H2,1H3
InChIKeyVMSQLZSGLKMSSO-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.22
Rot. Bonds2

About 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine

3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine (PubChem CID 79879469) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine
PubChem CID79879469
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine
SMILESCOc1ccc(C=C2CCCNC2)cc1Br
InChIInChI=1S/C13H16BrNO/c1-16-13-5-4-10(8-12(13)14)7-11-3-2-6-15-9-11/h4-5,7-8,15H,2-3,6,9H2,1H3
InChIKeyVMSQLZSGLKMSSO-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine (CID 79879469) is 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine is COc1ccc(C=C2CCCNC2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine?
The InChIKey is VMSQLZSGLKMSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-16-13-5-4-10(8-12(13)14)7-11-3-2-6-15-9-11/h4-5,7-8,15H,2-3,6,9H2,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine?
3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine has a molecular weight of 282.18 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylidene]piperidine is sourced from PubChem (CID 79879469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).