3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile

C10H16N2O — CID 91150381

IUPAC3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile
SMILESC/N=C/C(C#N)=C(OC)C(C)(C)C
InChIInChI=1S/C10H16N2O/c1-10(2,3)9(13-5)8(6-11)7-12-4/h7H,1-5H3/b9-8?,12-7+
InChIKeyMLNBJQLPJYQFBH-OYTHIZIZSA-N
MW180.25 g/mol
LogP2.16
Rot. Bonds2

About 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile

3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile (PubChem CID 91150381) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile.

Molecular Properties

Compound Name3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile
PubChem CID91150381
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile
SMILESC/N=C/C(C#N)=C(OC)C(C)(C)C
InChIInChI=1S/C10H16N2O/c1-10(2,3)9(13-5)8(6-11)7-12-4/h7H,1-5H3/b9-8?,12-7+
InChIKeyMLNBJQLPJYQFBH-OYTHIZIZSA-N
XLogP2.16
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile?
The IUPAC name of 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile (CID 91150381) is 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile.
What is the SMILES notation for 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile?
The canonical SMILES for 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile is C/N=C/C(C#N)=C(OC)C(C)(C)C.
What is the InChIKey of 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile?
The InChIKey is MLNBJQLPJYQFBH-OYTHIZIZSA-N. The full InChI is InChI=1S/C10H16N2O/c1-10(2,3)9(13-5)8(6-11)7-12-4/h7H,1-5H3/b9-8?,12-7+.
What are the key properties of 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile?
3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile has a molecular weight of 180.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,4-dimethyl-2-(methyliminomethyl)pent-2-enenitrile is sourced from PubChem (CID 91150381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).