[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone

C13H19NO2 — CID 101221371

IUPAC[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)[C@H]1CCCC[C@@]1(C)O
InChIInChI=1S/C13H19NO2/c1-13(16)8-4-3-6-10(13)12(15)11-7-5-9-14(11)2/h5,7,9-10,16H,3-4,6,8H2,1-2H3/t10-,13-/m1/s1
InChIKeyXJKJULQJYCWKDL-ZWNOBZJWSA-N
MW221.30 g/mol
LogP2.15
Rot. Bonds2

About [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone

[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 101221371) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone
PubChem CID101221371
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)[C@H]1CCCC[C@@]1(C)O
InChIInChI=1S/C13H19NO2/c1-13(16)8-4-3-6-10(13)12(15)11-7-5-9-14(11)2/h5,7,9-10,16H,3-4,6,8H2,1-2H3/t10-,13-/m1/s1
InChIKeyXJKJULQJYCWKDL-ZWNOBZJWSA-N
XLogP2.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone (CID 101221371) is [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)[C@H]1CCCC[C@@]1(C)O.
What is the InChIKey of [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is XJKJULQJYCWKDL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(16)8-4-3-6-10(13)12(15)11-7-5-9-14(11)2/h5,7,9-10,16H,3-4,6,8H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone?
[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 221.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-hydroxy-2-methylcyclohexyl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 101221371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).