2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione

C17H19BrO3 — CID 3829519

IUPAC2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
SMILESCCCCCCCC1=C(Br)C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C17H19BrO3/c1-2-3-4-5-6-8-12-15(18)17(21)11-9-7-10-13(19)14(11)16(12)20/h7,9-10,19H,2-6,8H2,1H3
InChIKeyMEBRCRWMBFUEDT-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.78
Rot. Bonds6

About 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione

2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione (PubChem CID 3829519) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
PubChem CID3829519
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
SMILESCCCCCCCC1=C(Br)C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C17H19BrO3/c1-2-3-4-5-6-8-12-15(18)17(21)11-9-7-10-13(19)14(11)16(12)20/h7,9-10,19H,2-6,8H2,1H3
InChIKeyMEBRCRWMBFUEDT-UHFFFAOYSA-N
XLogP4.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione?
The IUPAC name of 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione (CID 3829519) is 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione is CCCCCCCC1=C(Br)C(=O)c2cccc(O)c2C1=O.
What is the InChIKey of 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione?
The InChIKey is MEBRCRWMBFUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-2-3-4-5-6-8-12-15(18)17(21)11-9-7-10-13(19)14(11)16(12)20/h7,9-10,19H,2-6,8H2,1H3.
What are the key properties of 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione?
2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione has a molecular weight of 351.24 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione is sourced from PubChem (CID 3829519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).