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

C13H17BrO2 — CID 170070408

IUPAC2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene
SMILESCOc1cccc(O[C@@H]2CC[C@H](C)C2)c1Br
InChIInChI=1S/C13H17BrO2/c1-9-6-7-10(8-9)16-12-5-3-4-11(15-2)13(12)14/h3-5,9-10H,6-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyCGHRRRRTTHTYGC-VHSXEESVSA-N
MW285.18 g/mol
LogP4.03
Rot. Bonds3

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

2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene (PubChem CID 170070408) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene
PubChem CID170070408
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene
SMILESCOc1cccc(O[C@@H]2CC[C@H](C)C2)c1Br
InChIInChI=1S/C13H17BrO2/c1-9-6-7-10(8-9)16-12-5-3-4-11(15-2)13(12)14/h3-5,9-10H,6-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyCGHRRRRTTHTYGC-VHSXEESVSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The IUPAC name of 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene (CID 170070408) is 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene.
What is the SMILES notation for 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The canonical SMILES for 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene is COc1cccc(O[C@@H]2CC[C@H](C)C2)c1Br.
What is the InChIKey of 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The InChIKey is CGHRRRRTTHTYGC-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9-6-7-10(8-9)16-12-5-3-4-11(15-2)13(12)14/h3-5,9-10H,6-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene has a molecular weight of 285.18 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene is sourced from PubChem (CID 170070408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).