2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one

C11H12O2 — CID 160828109

IUPAC2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one
SMILESC[C@H]1C[C@H]1c1ccc(O)c(=O)cc1
InChIInChI=1S/C11H12O2/c1-7-6-9(7)8-2-4-10(12)11(13)5-3-8/h2-5,7,9H,6H2,1H3,(H,12,13)/t7-,9+/m0/s1
InChIKeyNBAZQMOLOLJHDC-IONNQARKSA-N
MW176.22 g/mol
LogP1.88
Rot. Bonds1

About 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one

2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 160828109) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one
PubChem CID160828109
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one
SMILESC[C@H]1C[C@H]1c1ccc(O)c(=O)cc1
InChIInChI=1S/C11H12O2/c1-7-6-9(7)8-2-4-10(12)11(13)5-3-8/h2-5,7,9H,6H2,1H3,(H,12,13)/t7-,9+/m0/s1
InChIKeyNBAZQMOLOLJHDC-IONNQARKSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one (CID 160828109) is 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one is C[C@H]1C[C@H]1c1ccc(O)c(=O)cc1.
What is the InChIKey of 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is NBAZQMOLOLJHDC-IONNQARKSA-N. The full InChI is InChI=1S/C11H12O2/c1-7-6-9(7)8-2-4-10(12)11(13)5-3-8/h2-5,7,9H,6H2,1H3,(H,12,13)/t7-,9+/m0/s1.
What are the key properties of 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(1R,2S)-2-methylcyclopropyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 160828109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).