2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile

C12H19NO2 — CID 103376207

IUPAC2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(O)C(C)OC1(C#N)CC2CCC1C2
InChIInChI=1S/C12H19NO2/c1-8(14)9(2)15-12(7-13)6-10-3-4-11(12)5-10/h8-11,14H,3-6H2,1-2H3
InChIKeyTYKMUMMWRMSTCT-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.85
Rot. Bonds3

About 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile

2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 103376207) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID103376207
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(O)C(C)OC1(C#N)CC2CCC1C2
InChIInChI=1S/C12H19NO2/c1-8(14)9(2)15-12(7-13)6-10-3-4-11(12)5-10/h8-11,14H,3-6H2,1-2H3
InChIKeyTYKMUMMWRMSTCT-UHFFFAOYSA-N
XLogP1.85
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103377905
1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile
CID 103376277
(1S,4R)-2-methylbicyclo[2.2.1]heptan-2-ol
CID 134981260
2-propan-2-ylbicyclo[2.2.1]heptan-2-ol
CID 12648920
2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile
CID 130514472
methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639
2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane
CID 89448612
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 131122993
3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile
CID 103376308
[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate
CID 6545759
(2R)-2-butan-2-yl-2-methylbicyclo[2.2.1]heptane
CID 59033980

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile (CID 103376207) is 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile is CC(O)C(C)OC1(C#N)CC2CCC1C2.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is TYKMUMMWRMSTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(14)9(2)15-12(7-13)6-10-3-4-11(12)5-10/h8-11,14H,3-6H2,1-2H3.
What are the key properties of 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile?
2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 209.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 103376207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).