2-bromo-6-butoxynaphthalene

C14H15BrO — CID 3798414

IUPAC2-bromo-6-butoxynaphthalene
SMILESCCCCOc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H15BrO/c1-2-3-8-16-14-7-5-11-9-13(15)6-4-12(11)10-14/h4-7,9-10H,2-3,8H2,1H3
InChIKeyLIQQRPRDWMYCPK-UHFFFAOYSA-N
MW279.18 g/mol
LogP4.78
Rot. Bonds4

About 2-bromo-6-butoxynaphthalene

2-bromo-6-butoxynaphthalene (PubChem CID 3798414) has the molecular formula C14H15BrO and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-bromo-6-butoxynaphthalene.

Molecular Properties

Compound Name2-bromo-6-butoxynaphthalene
PubChem CID3798414
Molecular FormulaC14H15BrO
Molecular Weight279.18 g/mol
Exact Mass278.03
IUPAC Name2-bromo-6-butoxynaphthalene
SMILESCCCCOc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H15BrO/c1-2-3-8-16-14-7-5-11-9-13(15)6-4-12(11)10-14/h4-7,9-10H,2-3,8H2,1H3
InChIKeyLIQQRPRDWMYCPK-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-butoxynaphthalene?
The IUPAC name of 2-bromo-6-butoxynaphthalene (CID 3798414) is 2-bromo-6-butoxynaphthalene.
What is the SMILES notation for 2-bromo-6-butoxynaphthalene?
The canonical SMILES for 2-bromo-6-butoxynaphthalene is CCCCOc1ccc2cc(Br)ccc2c1.
What is the InChIKey of 2-bromo-6-butoxynaphthalene?
The InChIKey is LIQQRPRDWMYCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO/c1-2-3-8-16-14-7-5-11-9-13(15)6-4-12(11)10-14/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 2-bromo-6-butoxynaphthalene?
2-bromo-6-butoxynaphthalene has a molecular weight of 279.18 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-butoxynaphthalene is sourced from PubChem (CID 3798414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).