(Z)-4-propan-2-yloxybut-2-enenitrile

C7H11NO — CID 89329687

IUPAC(Z)-4-propan-2-yloxybut-2-enenitrile
SMILESCC(C)OC/C=C\C#N
InChIInChI=1S/C7H11NO/c1-7(2)9-6-4-3-5-8/h3-4,7H,6H2,1-2H3/b4-3-
InChIKeyFAOUFXIUYPTRCO-ARJAWSKDSA-N
MW125.17 g/mol
LogP1.49
Rot. Bonds3

About (Z)-4-propan-2-yloxybut-2-enenitrile

(Z)-4-propan-2-yloxybut-2-enenitrile (PubChem CID 89329687) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (Z)-4-propan-2-yloxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-propan-2-yloxybut-2-enenitrile
PubChem CID89329687
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(Z)-4-propan-2-yloxybut-2-enenitrile
SMILESCC(C)OC/C=C\C#N
InChIInChI=1S/C7H11NO/c1-7(2)9-6-4-3-5-8/h3-4,7H,6H2,1-2H3/b4-3-
InChIKeyFAOUFXIUYPTRCO-ARJAWSKDSA-N
XLogP1.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-propan-2-yloxybut-2-enenitrile?
The IUPAC name of (Z)-4-propan-2-yloxybut-2-enenitrile (CID 89329687) is (Z)-4-propan-2-yloxybut-2-enenitrile.
What is the SMILES notation for (Z)-4-propan-2-yloxybut-2-enenitrile?
The canonical SMILES for (Z)-4-propan-2-yloxybut-2-enenitrile is CC(C)OC/C=C\C#N.
What is the InChIKey of (Z)-4-propan-2-yloxybut-2-enenitrile?
The InChIKey is FAOUFXIUYPTRCO-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H11NO/c1-7(2)9-6-4-3-5-8/h3-4,7H,6H2,1-2H3/b4-3-.
What are the key properties of (Z)-4-propan-2-yloxybut-2-enenitrile?
(Z)-4-propan-2-yloxybut-2-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-propan-2-yloxybut-2-enenitrile is sourced from PubChem (CID 89329687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).