1-bromo-2-[(E)-but-2-enoxy]naphthalene

C14H13BrO — CID 15533962

IUPAC1-bromo-2-[(E)-but-2-enoxy]naphthalene
SMILESC/C=C/COc1ccc2ccccc2c1Br
InChIInChI=1S/C14H13BrO/c1-2-3-10-16-13-9-8-11-6-4-5-7-12(11)14(13)15/h2-9H,10H2,1H3/b3-2+
InChIKeyVWTVBIFWYNRPPA-NSCUHMNNSA-N
MW277.16 g/mol
LogP4.56
Rot. Bonds3

About 1-bromo-2-[(E)-but-2-enoxy]naphthalene

1-bromo-2-[(E)-but-2-enoxy]naphthalene (PubChem CID 15533962) has the molecular formula C14H13BrO and a molecular weight of 277.16 g/mol. Its IUPAC name is 1-bromo-2-[(E)-but-2-enoxy]naphthalene.

Molecular Properties

Compound Name1-bromo-2-[(E)-but-2-enoxy]naphthalene
PubChem CID15533962
Molecular FormulaC14H13BrO
Molecular Weight277.16 g/mol
Exact Mass276.01
IUPAC Name1-bromo-2-[(E)-but-2-enoxy]naphthalene
SMILESC/C=C/COc1ccc2ccccc2c1Br
InChIInChI=1S/C14H13BrO/c1-2-3-10-16-13-9-8-11-6-4-5-7-12(11)14(13)15/h2-9H,10H2,1H3/b3-2+
InChIKeyVWTVBIFWYNRPPA-NSCUHMNNSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(E)-but-2-enoxy]naphthalene?
The IUPAC name of 1-bromo-2-[(E)-but-2-enoxy]naphthalene (CID 15533962) is 1-bromo-2-[(E)-but-2-enoxy]naphthalene.
What is the SMILES notation for 1-bromo-2-[(E)-but-2-enoxy]naphthalene?
The canonical SMILES for 1-bromo-2-[(E)-but-2-enoxy]naphthalene is C/C=C/COc1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-2-[(E)-but-2-enoxy]naphthalene?
The InChIKey is VWTVBIFWYNRPPA-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H13BrO/c1-2-3-10-16-13-9-8-11-6-4-5-7-12(11)14(13)15/h2-9H,10H2,1H3/b3-2+.
What are the key properties of 1-bromo-2-[(E)-but-2-enoxy]naphthalene?
1-bromo-2-[(E)-but-2-enoxy]naphthalene has a molecular weight of 277.16 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(E)-but-2-enoxy]naphthalene is sourced from PubChem (CID 15533962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).