1-(2-bromophenyl)heptane-3,4-diol

C13H19BrO2 — CID 83924175

IUPAC1-(2-bromophenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccccc1Br
InChIInChI=1S/C13H19BrO2/c1-2-5-12(15)13(16)9-8-10-6-3-4-7-11(10)14/h3-4,6-7,12-13,15-16H,2,5,8-9H2,1H3
InChIKeyZHXZJWXJYBCVDE-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.90
Rot. Bonds6

About 1-(2-bromophenyl)heptane-3,4-diol

1-(2-bromophenyl)heptane-3,4-diol (PubChem CID 83924175) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(2-bromophenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(2-bromophenyl)heptane-3,4-diol
PubChem CID83924175
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-(2-bromophenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccccc1Br
InChIInChI=1S/C13H19BrO2/c1-2-5-12(15)13(16)9-8-10-6-3-4-7-11(10)14/h3-4,6-7,12-13,15-16H,2,5,8-9H2,1H3
InChIKeyZHXZJWXJYBCVDE-UHFFFAOYSA-N
XLogP2.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(2-bromophenyl)pentan-2-ol
CID 93312348
4-methyl-1-(2-methylphenyl)heptan-3-ol
CID 107894629
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CID 174375700
1-bromo-2-(3-methylbutyl)benzene;formic acid
CID 174908474
4-(2-bromophenyl)-2-methylbutan-1-amine
CID 64664319
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
2-(3,5-dihydroxy-4-methyloctyl)benzoic acid
CID 68797210
1-(4-hydroxyphenyl)heptane-3,4-diol
CID 83930457
(E)-8-(2-bromophenyl)oct-5-en-2-ol
CID 102174719
1-(2-bromophenyl)-N-ethyl-4,4-dimethylpentan-3-amine
CID 54891491
4-amino-1-(2-chlorophenyl)heptan-3-ol
CID 83924269
1-(2-bromophenyl)-4-ethylhexane-2,3-diol
CID 103459647

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)heptane-3,4-diol?
The IUPAC name of 1-(2-bromophenyl)heptane-3,4-diol (CID 83924175) is 1-(2-bromophenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(2-bromophenyl)heptane-3,4-diol?
The canonical SMILES for 1-(2-bromophenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)heptane-3,4-diol?
The InChIKey is ZHXZJWXJYBCVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-2-5-12(15)13(16)9-8-10-6-3-4-7-11(10)14/h3-4,6-7,12-13,15-16H,2,5,8-9H2,1H3.
What are the key properties of 1-(2-bromophenyl)heptane-3,4-diol?
1-(2-bromophenyl)heptane-3,4-diol has a molecular weight of 287.20 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)heptane-3,4-diol is sourced from PubChem (CID 83924175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).