4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol

C14H15BrO3 — CID 171892749

IUPAC4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol
SMILESOc1ccc2ccccc2c1C(O)C(O)CCBr
InChIInChI=1S/C14H15BrO3/c15-8-7-12(17)14(18)13-10-4-2-1-3-9(10)5-6-11(13)16/h1-6,12,14,16-18H,7-8H2
InChIKeyVKPIRZJFSSZCNO-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.72
Rot. Bonds4

About 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol

4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol (PubChem CID 171892749) has the molecular formula C14H15BrO3 and a molecular weight of 311.17 g/mol. Its IUPAC name is 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol
PubChem CID171892749
Molecular FormulaC14H15BrO3
Molecular Weight311.17 g/mol
Exact Mass310.02
IUPAC Name4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol
SMILESOc1ccc2ccccc2c1C(O)C(O)CCBr
InChIInChI=1S/C14H15BrO3/c15-8-7-12(17)14(18)13-10-4-2-1-3-9(10)5-6-11(13)16/h1-6,12,14,16-18H,7-8H2
InChIKeyVKPIRZJFSSZCNO-UHFFFAOYSA-N
XLogP2.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-anthracen-9-yl-4-bromobutane-1,2-diol
CID 171893034
4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol
CID 171892817
1-[(1S)-1-hydroxyethyl]naphthalen-2-ol
CID 95420538
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
1-[(1S)-1-aminopropyl]naphthalen-2-ol
CID 93030603
4-bromo-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171891582
1-(1-amino-2-hydroxyethyl)naphthalen-2-ol
CID 77129792
1-(1-amino-3-hydroxypropyl)naphthalen-2-ol;hydrochloride
CID 170874425
1-[(1R)-1,2-diaminoethyl]naphthalen-2-ol;hydrochloride
CID 171232039
3-amino-3-(2-hydroxynaphthalen-1-yl)propanamide
CID 170875681
1-[(1R,2S)-1-amino-2-hydroxypropyl]naphthalen-2-ol;hydrochloride
CID 171264640
3-(4-bromo-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171892838

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol (CID 171892749) is 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol is Oc1ccc2ccccc2c1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol?
The InChIKey is VKPIRZJFSSZCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c15-8-7-12(17)14(18)13-10-4-2-1-3-9(10)5-6-11(13)16/h1-6,12,14,16-18H,7-8H2.
What are the key properties of 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol?
4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol has a molecular weight of 311.17 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol is sourced from PubChem (CID 171892749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).