2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one

C14H12Br3NO2 — CID 137296823

IUPAC2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one
SMILESCCCC/N=C1\C=C(Br)C(=O)c2c(Br)cc(Br)c(O)c21
InChIInChI=1S/C14H12Br3NO2/c1-2-3-4-18-10-6-9(17)13(19)11-7(15)5-8(16)14(20)12(10)11/h5-6,20H,2-4H2,1H3/b18-10+
InChIKeyZIASXNQIRCCTST-VCHYOVAHSA-N
MW465.97 g/mol
LogP4.98
Rot. Bonds3

About 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one

2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one (PubChem CID 137296823) has the molecular formula C14H12Br3NO2 and a molecular weight of 465.97 g/mol. Its IUPAC name is 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one.

Molecular Properties

Compound Name2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one
PubChem CID137296823
Molecular FormulaC14H12Br3NO2
Molecular Weight465.97 g/mol
Exact Mass462.84
IUPAC Name2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one
SMILESCCCC/N=C1\C=C(Br)C(=O)c2c(Br)cc(Br)c(O)c21
InChIInChI=1S/C14H12Br3NO2/c1-2-3-4-18-10-6-9(17)13(19)11-7(15)5-8(16)14(20)12(10)11/h5-6,20H,2-4H2,1H3/b18-10+
InChIKeyZIASXNQIRCCTST-VCHYOVAHSA-N
XLogP4.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 54.98
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-butylimino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 132567950
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CID 136712213
4,8-dianilino-6-(heptylamino)-2-heptylimino-5-hydroxynaphthalen-1-one
CID 137225778
1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one
CID 21284639
2,6-dibromo-4-pentylphenol;2-(2-hydroxyethylamino)ethanol
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2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol
CID 70600493
4,6-dibromo-2-iodo-3-pentadecylphenol
CID 101416827
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
2-[(1R)-1-aminopentyl]-4,6-dibromophenol;hydrochloride
CID 171197666
2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione
CID 13354358
4-[(1S)-1-aminopentyl]-2,6-dibromophenol;hydrochloride
CID 171219518
1,3,6,8-tetrabromo-2-hydroxyfluoren-9-one
CID 146535406

Frequently Asked Questions

What is the IUPAC name of 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one?
The IUPAC name of 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one (CID 137296823) is 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one.
What is the SMILES notation for 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one?
The canonical SMILES for 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one is CCCC/N=C1\C=C(Br)C(=O)c2c(Br)cc(Br)c(O)c21.
What is the InChIKey of 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one?
The InChIKey is ZIASXNQIRCCTST-VCHYOVAHSA-N. The full InChI is InChI=1S/C14H12Br3NO2/c1-2-3-4-18-10-6-9(17)13(19)11-7(15)5-8(16)14(20)12(10)11/h5-6,20H,2-4H2,1H3/b18-10+.
What are the key properties of 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one?
2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one has a molecular weight of 465.97 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one is sourced from PubChem (CID 137296823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).