2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione

C17H19BrO3 — CID 89429037

IUPAC2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione
SMILESCC1=C(OCCCCCCBr)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19BrO3/c1-12-15(19)13-8-4-5-9-14(13)16(20)17(12)21-11-7-3-2-6-10-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyHTTLQTKLHGQNSF-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.31
Rot. Bonds7

About 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione

2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione (PubChem CID 89429037) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione
PubChem CID89429037
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione
SMILESCC1=C(OCCCCCCBr)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19BrO3/c1-12-15(19)13-8-4-5-9-14(13)16(20)17(12)21-11-7-3-2-6-10-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyHTTLQTKLHGQNSF-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione (CID 89429037) is 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione is CC1=C(OCCCCCCBr)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione?
The InChIKey is HTTLQTKLHGQNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-12-15(19)13-8-4-5-9-14(13)16(20)17(12)21-11-7-3-2-6-10-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione?
2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione has a molecular weight of 351.24 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 89429037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).