(3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol

C9H9BrO2 — CID 68919769

IUPAC(3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2ccccc2OC[C@@H]1Br
InChIInChI=1S/C9H9BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7,9,11H,5H2/t7-,9-/m0/s1
InChIKeyIRKFPBGYQHADRB-CBAPKCEASA-N
MW229.07 g/mol
LogP1.88
Rot. Bonds

About (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol

(3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol (PubChem CID 68919769) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol
PubChem CID68919769
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name(3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2ccccc2OC[C@@H]1Br
InChIInChI=1S/C9H9BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7,9,11H,5H2/t7-,9-/m0/s1
InChIKeyIRKFPBGYQHADRB-CBAPKCEASA-N
XLogP1.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 18811
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CID 3660111
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CID 136319
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CID 7058027
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CID 253959
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CID 23014
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CID 104195
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol (CID 68919769) is (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol is O[C@H]1c2ccccc2OC[C@@H]1Br.
What is the InChIKey of (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is IRKFPBGYQHADRB-CBAPKCEASA-N. The full InChI is InChI=1S/C9H9BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7,9,11H,5H2/t7-,9-/m0/s1.
What are the key properties of (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol?
(3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 229.07 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-bromo-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 68919769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).