6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]

C14H18BrNO — CID 123558200

IUPAC6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]
SMILESCC1(Br)C=CC2=C(C=C1)C1(CCNCC1)CO2
InChIInChI=1S/C14H18BrNO/c1-13(15)4-2-11-12(3-5-13)17-10-14(11)6-8-16-9-7-14/h2-5,16H,6-10H2,1H3
InChIKeyYNHIQUAWXNFDGB-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.92
Rot. Bonds

About 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]

6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine] (PubChem CID 123558200) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine].

Molecular Properties

Compound Name6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]
PubChem CID123558200
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]
SMILESCC1(Br)C=CC2=C(C=C1)C1(CCNCC1)CO2
InChIInChI=1S/C14H18BrNO/c1-13(15)4-2-11-12(3-5-13)17-10-14(11)6-8-16-9-7-14/h2-5,16H,6-10H2,1H3
InChIKeyYNHIQUAWXNFDGB-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]?
The IUPAC name of 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine] (CID 123558200) is 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine].
What is the SMILES notation for 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]?
The canonical SMILES for 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine] is CC1(Br)C=CC2=C(C=C1)C1(CCNCC1)CO2.
What is the InChIKey of 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]?
The InChIKey is YNHIQUAWXNFDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-13(15)4-2-11-12(3-5-13)17-10-14(11)6-8-16-9-7-14/h2-5,16H,6-10H2,1H3.
What are the key properties of 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine]?
6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine] has a molecular weight of 296.21 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-methylspiro[2H-cyclohepta[b]furan-3,4'-piperidine] is sourced from PubChem (CID 123558200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).