(E)-2-methylbut-2-enoyl cyanide

C6H7NO — CID 11105331

IUPAC(E)-2-methylbut-2-enoyl cyanide
SMILESC/C=C(\C)C(=O)C#N
InChIInChI=1S/C6H7NO/c1-3-5(2)6(8)4-7/h3H,1-2H3/b5-3+
InChIKeyPBMQEIVSEMRFSB-HWKANZROSA-N
MW109.13 g/mol
LogP1.05
Rot. Bonds1

About (E)-2-methylbut-2-enoyl cyanide

(E)-2-methylbut-2-enoyl cyanide (PubChem CID 11105331) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is (E)-2-methylbut-2-enoyl cyanide.

Molecular Properties

Compound Name(E)-2-methylbut-2-enoyl cyanide
PubChem CID11105331
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name(E)-2-methylbut-2-enoyl cyanide
SMILESC/C=C(\C)C(=O)C#N
InChIInChI=1S/C6H7NO/c1-3-5(2)6(8)4-7/h3H,1-2H3/b5-3+
InChIKeyPBMQEIVSEMRFSB-HWKANZROSA-N
XLogP1.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enoyl cyanide?
The IUPAC name of (E)-2-methylbut-2-enoyl cyanide (CID 11105331) is (E)-2-methylbut-2-enoyl cyanide.
What is the SMILES notation for (E)-2-methylbut-2-enoyl cyanide?
The canonical SMILES for (E)-2-methylbut-2-enoyl cyanide is C/C=C(\C)C(=O)C#N.
What is the InChIKey of (E)-2-methylbut-2-enoyl cyanide?
The InChIKey is PBMQEIVSEMRFSB-HWKANZROSA-N. The full InChI is InChI=1S/C6H7NO/c1-3-5(2)6(8)4-7/h3H,1-2H3/b5-3+.
What are the key properties of (E)-2-methylbut-2-enoyl cyanide?
(E)-2-methylbut-2-enoyl cyanide has a molecular weight of 109.13 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enoyl cyanide is sourced from PubChem (CID 11105331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).