3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile

C10H17NO — CID 71404330

IUPAC3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile
SMILESCO[C@H]1CCCC[C@H]1CCC#N
InChIInChI=1S/C10H17NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h9-10H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyZXJSCMAUPIBRON-UWVGGRQHSA-N
MW167.25 g/mol
LogP2.50
Rot. Bonds3

About 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile

3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile (PubChem CID 71404330) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile
PubChem CID71404330
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile
SMILESCO[C@H]1CCCC[C@H]1CCC#N
InChIInChI=1S/C10H17NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h9-10H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyZXJSCMAUPIBRON-UWVGGRQHSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile?
The IUPAC name of 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile (CID 71404330) is 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile.
What is the SMILES notation for 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile?
The canonical SMILES for 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile is CO[C@H]1CCCC[C@H]1CCC#N.
What is the InChIKey of 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile?
The InChIKey is ZXJSCMAUPIBRON-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H17NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h9-10H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile?
3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-methoxycyclohexyl]propanenitrile is sourced from PubChem (CID 71404330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).