(1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene

C10H7Br5O — CID 139067391

IUPAC(1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene
SMILESCOc1c(Br)c(Br)c2c(c1Br)[C@@H](Br)[C@@H](Br)C2
InChIInChI=1S/C10H7Br5O/c1-16-10-8(14)5-3(6(12)9(10)15)2-4(11)7(5)13/h4,7H,2H2,1H3/t4-,7-/m0/s1
InChIKeyOBQMQLMDYUCOKV-FFWSUHOLSA-N
MW542.69 g/mol
LogP5.74
Rot. Bonds1

About (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene

(1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene (PubChem CID 139067391) has the molecular formula C10H7Br5O and a molecular weight of 542.69 g/mol. Its IUPAC name is (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene
PubChem CID139067391
Molecular FormulaC10H7Br5O
Molecular Weight542.69 g/mol
Exact Mass537.64
IUPAC Name(1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene
SMILESCOc1c(Br)c(Br)c2c(c1Br)[C@@H](Br)[C@@H](Br)C2
InChIInChI=1S/C10H7Br5O/c1-16-10-8(14)5-3(6(12)9(10)15)2-4(11)7(5)13/h4,7H,2H2,1H3/t4-,7-/m0/s1
InChIKeyOBQMQLMDYUCOKV-FFWSUHOLSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 15866168
6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide
CID 10810162
5-bromo-2-methoxy-4-methyl-3-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ol
CID 10966749
1,3,6,8-tetrabromo-2,7-dimethoxypyrene
CID 170567167
4-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)piperidine
CID 117116557
4,5,9,10,14,15,19,20,24,25,29,30,31,32,33,34,35,36,37,38,39,40,41,42-tetracosamethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(31),3,5,8,10,13,15,18(36),19,21(35),23(34),24,26(33),28(32),29,37,39,41-octadecaene
CID 102526850
7,8,9,14,15,16-hexamethoxypentacyclo[8.6.2.02,5.06,18.013,17]octadeca-1(16),6,8,10(18),13(17),14-hexaene
CID 102373586
3-(2-bromo-3,6-dimethoxy-4-methylphenyl)piperidine
CID 117499540
1-bromo-2,3,5,6-tetrachloro-4-methoxybenzene
CID 91748514
4,8-dibromo-1-methoxy-2-methyl-1,2,3,5,6,7-hexahydro-s-indacene
CID 118450783
3-(4-bromo-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine
CID 117495082
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CID 84608511

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene?
The IUPAC name of (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene (CID 139067391) is (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene.
What is the SMILES notation for (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene?
The canonical SMILES for (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene is COc1c(Br)c(Br)c2c(c1Br)[C@@H](Br)[C@@H](Br)C2.
What is the InChIKey of (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene?
The InChIKey is OBQMQLMDYUCOKV-FFWSUHOLSA-N. The full InChI is InChI=1S/C10H7Br5O/c1-16-10-8(14)5-3(6(12)9(10)15)2-4(11)7(5)13/h4,7H,2H2,1H3/t4-,7-/m0/s1.
What are the key properties of (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene?
(1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene has a molecular weight of 542.69 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2,4,5,7-pentabromo-6-methoxy-2,3-dihydro-1H-indene is sourced from PubChem (CID 139067391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).