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'}

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Related Compounds

3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 21325238
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
2-(2-dodecylphenyl)-3-nonylphenol
CID 174697962
(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
CID 21325243
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
CID 14786570
3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione
CID 122183423
2-bromo-3-hexadecylphenol
CID 141212813
5-chloro-2-dodecylnaphthalene-1,4-dione
CID 21325244
5-hydroxy-6-octylquinoline-7,8-dione
CID 608651
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
CID 162675743

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).