(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde

C10H7Br3O — CID 15448002

IUPAC(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde
SMILESO=C[C@@]1(Br)c2ccccc2[C@@H](Br)[C@H]1Br
InChIInChI=1S/C10H7Br3O/c11-8-6-3-1-2-4-7(6)10(13,5-14)9(8)12/h1-5,8-9H/t8-,9-,10-/m1/s1
InChIKeyJNVDSNXUVUTPCX-OPRDCNLKSA-N
MW382.88 g/mol
LogP3.69
Rot. Bonds1

About (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde

(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde (PubChem CID 15448002) has the molecular formula C10H7Br3O and a molecular weight of 382.88 g/mol. Its IUPAC name is (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde
PubChem CID15448002
Molecular FormulaC10H7Br3O
Molecular Weight382.88 g/mol
Exact Mass379.80
IUPAC Name(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde
SMILESO=C[C@@]1(Br)c2ccccc2[C@@H](Br)[C@H]1Br
InChIInChI=1S/C10H7Br3O/c11-8-6-3-1-2-4-7(6)10(13,5-14)9(8)12/h1-5,8-9H/t8-,9-,10-/m1/s1
InChIKeyJNVDSNXUVUTPCX-OPRDCNLKSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde?
The IUPAC name of (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde (CID 15448002) is (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde?
The canonical SMILES for (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde is O=C[C@@]1(Br)c2ccccc2[C@@H](Br)[C@H]1Br.
What is the InChIKey of (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde?
The InChIKey is JNVDSNXUVUTPCX-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H7Br3O/c11-8-6-3-1-2-4-7(6)10(13,5-14)9(8)12/h1-5,8-9H/t8-,9-,10-/m1/s1.
What are the key properties of (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde?
(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde has a molecular weight of 382.88 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde is sourced from PubChem (CID 15448002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).