4-bromo-1-naphthalen-2-ylbutane-1,2-diol

C14H15BrO2 — CID 171892195

IUPAC4-bromo-1-naphthalen-2-ylbutane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C14H15BrO2/c15-8-7-13(16)14(17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13-14,16-17H,7-8H2
InChIKeyOMGHWMKOKZCEHT-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.02
Rot. Bonds4

About 4-bromo-1-naphthalen-2-ylbutane-1,2-diol

4-bromo-1-naphthalen-2-ylbutane-1,2-diol (PubChem CID 171892195) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-bromo-1-naphthalen-2-ylbutane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-naphthalen-2-ylbutane-1,2-diol
PubChem CID171892195
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name4-bromo-1-naphthalen-2-ylbutane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C14H15BrO2/c15-8-7-13(16)14(17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13-14,16-17H,7-8H2
InChIKeyOMGHWMKOKZCEHT-UHFFFAOYSA-N
XLogP3.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
2-(4-bromo-1,2-dihydroxybutyl)fluoren-9-one
CID 171893035
1-(1-benzothiophen-6-yl)-4-bromobutane-1,2-diol
CID 171892154
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
1-anthracen-9-yl-4-bromobutane-1,2-diol
CID 171893034
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
naphthalen-2-ylmethanediol
CID 22496827
4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
CID 171893021
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534
4-bromo-1-(2-hydroxynaphthalen-1-yl)butane-1,2-diol
CID 171892749

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-naphthalen-2-ylbutane-1,2-diol?
The IUPAC name of 4-bromo-1-naphthalen-2-ylbutane-1,2-diol (CID 171892195) is 4-bromo-1-naphthalen-2-ylbutane-1,2-diol.
What is the SMILES notation for 4-bromo-1-naphthalen-2-ylbutane-1,2-diol?
The canonical SMILES for 4-bromo-1-naphthalen-2-ylbutane-1,2-diol is OC(CCBr)C(O)c1ccc2ccccc2c1.
What is the InChIKey of 4-bromo-1-naphthalen-2-ylbutane-1,2-diol?
The InChIKey is OMGHWMKOKZCEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c15-8-7-13(16)14(17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13-14,16-17H,7-8H2.
What are the key properties of 4-bromo-1-naphthalen-2-ylbutane-1,2-diol?
4-bromo-1-naphthalen-2-ylbutane-1,2-diol has a molecular weight of 295.18 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-naphthalen-2-ylbutane-1,2-diol is sourced from PubChem (CID 171892195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).