1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene

C13H17BrO — CID 170070358

IUPAC1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene
SMILESCc1cccc(Br)c1O[C@@H]1CC[C@H](C)C1
InChIInChI=1S/C13H17BrO/c1-9-6-7-11(8-9)15-13-10(2)4-3-5-12(13)14/h3-5,9,11H,6-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyNRZAKHXJDHSTMH-GXSJLCMTSA-N
MW269.18 g/mol
LogP4.32
Rot. Bonds2

About 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene

1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene (PubChem CID 170070358) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene.

Molecular Properties

Compound Name1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene
PubChem CID170070358
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene
SMILESCc1cccc(Br)c1O[C@@H]1CC[C@H](C)C1
InChIInChI=1S/C13H17BrO/c1-9-6-7-11(8-9)15-13-10(2)4-3-5-12(13)14/h3-5,9,11H,6-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyNRZAKHXJDHSTMH-GXSJLCMTSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The IUPAC name of 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene (CID 170070358) is 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene.
What is the SMILES notation for 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The canonical SMILES for 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene is Cc1cccc(Br)c1O[C@@H]1CC[C@H](C)C1.
What is the InChIKey of 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The InChIKey is NRZAKHXJDHSTMH-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H17BrO/c1-9-6-7-11(8-9)15-13-10(2)4-3-5-12(13)14/h3-5,9,11H,6-8H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene has a molecular weight of 269.18 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene is sourced from PubChem (CID 170070358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).