5-bromo-2,3-dihydroinden-1-one

C18H14Br2O2 — CID 161015201

IUPAC5-bromo-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Br)ccc21.O=C1CCc2cc(Br)ccc21
InChIInChI=1S/2C9H7BrO/c2*10-7-2-3-8-6(5-7)1-4-9(8)11/h2*2-3,5H,1,4H2
InChIKeyTXQAIPNHBOBWLP-UHFFFAOYSA-N
MW422.12 g/mol
LogP5.16
Rot. Bonds

About 5-bromo-2,3-dihydroinden-1-one

5-bromo-2,3-dihydroinden-1-one (PubChem CID 161015201) has the molecular formula C18H14Br2O2 and a molecular weight of 422.12 g/mol. Its IUPAC name is 5-bromo-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-bromo-2,3-dihydroinden-1-one
PubChem CID161015201
Molecular FormulaC18H14Br2O2
Molecular Weight422.12 g/mol
Exact Mass419.94
IUPAC Name5-bromo-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Br)ccc21.O=C1CCc2cc(Br)ccc21
InChIInChI=1S/2C9H7BrO/c2*10-7-2-3-8-6(5-7)1-4-9(8)11/h2*2-3,5H,1,4H2
InChIKeyTXQAIPNHBOBWLP-UHFFFAOYSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.12
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 158909517
CID 89410212
CID 89410212
CID 158113717
CID 158113717
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266
(7-bromo-2-oxo-3,4-dihydronaphthalen-1-ylidene)rhodium
CID 166448024
8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
CID 71036330
3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
CID 118573525
5-nitroso-2,3-dihydroinden-1-one
CID 148830784
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
CID 10866980
14-bromotricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-2,11-dione
CID 145241657
3-bromo-6,7-dihydro-5H-benzo[c]fluorene
CID 157467140
(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one
CID 58687126

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydroinden-1-one?
The IUPAC name of 5-bromo-2,3-dihydroinden-1-one (CID 161015201) is 5-bromo-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-bromo-2,3-dihydroinden-1-one?
The canonical SMILES for 5-bromo-2,3-dihydroinden-1-one is O=C1CCc2cc(Br)ccc21.O=C1CCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2,3-dihydroinden-1-one?
The InChIKey is TXQAIPNHBOBWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7BrO/c2*10-7-2-3-8-6(5-7)1-4-9(8)11/h2*2-3,5H,1,4H2.
What are the key properties of 5-bromo-2,3-dihydroinden-1-one?
5-bromo-2,3-dihydroinden-1-one has a molecular weight of 422.12 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydroinden-1-one is sourced from PubChem (CID 161015201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).