3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile

C11H17NO — CID 10352267

IUPAC3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile
SMILESCO/C=C1/CCCC[C@@H]1CCC#N
InChIInChI=1S/C11H17NO/c1-13-9-11-6-3-2-5-10(11)7-4-8-12/h9-10H,2-7H2,1H3/b11-9-/t10-/m1/s1
InChIKeyMELWOMMUNXAPPQ-QLWWJYNRSA-N
MW179.26 g/mol
LogP3.01
Rot. Bonds3

About 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile

3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile (PubChem CID 10352267) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile
PubChem CID10352267
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile
SMILESCO/C=C1/CCCC[C@@H]1CCC#N
InChIInChI=1S/C11H17NO/c1-13-9-11-6-3-2-5-10(11)7-4-8-12/h9-10H,2-7H2,1H3/b11-9-/t10-/m1/s1
InChIKeyMELWOMMUNXAPPQ-QLWWJYNRSA-N
XLogP3.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile?
The IUPAC name of 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile (CID 10352267) is 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile.
What is the SMILES notation for 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile?
The canonical SMILES for 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile is CO/C=C1/CCCC[C@@H]1CCC#N.
What is the InChIKey of 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile?
The InChIKey is MELWOMMUNXAPPQ-QLWWJYNRSA-N. The full InChI is InChI=1S/C11H17NO/c1-13-9-11-6-3-2-5-10(11)7-4-8-12/h9-10H,2-7H2,1H3/b11-9-/t10-/m1/s1.
What are the key properties of 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile?
3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile has a molecular weight of 179.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile is sourced from PubChem (CID 10352267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).