acetyl 2-cyanohex-2-eneperoxoate

C9H11NO4 — CID 174687252

IUPACacetyl 2-cyanohex-2-eneperoxoate
SMILESCCCC=C(C#N)C(=O)OOC(C)=O
InChIInChI=1S/C9H11NO4/c1-3-4-5-8(6-10)9(12)14-13-7(2)11/h5H,3-4H2,1-2H3
InChIKeyXEEAKFYHDMLROK-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.26
Rot. Bonds3

About acetyl 2-cyanohex-2-eneperoxoate

acetyl 2-cyanohex-2-eneperoxoate (PubChem CID 174687252) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is acetyl 2-cyanohex-2-eneperoxoate.

Molecular Properties

Compound Nameacetyl 2-cyanohex-2-eneperoxoate
PubChem CID174687252
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Nameacetyl 2-cyanohex-2-eneperoxoate
SMILESCCCC=C(C#N)C(=O)OOC(C)=O
InChIInChI=1S/C9H11NO4/c1-3-4-5-8(6-10)9(12)14-13-7(2)11/h5H,3-4H2,1-2H3
InChIKeyXEEAKFYHDMLROK-UHFFFAOYSA-N
XLogP1.26
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-butylidene-3-ethylidenebutanedinitrile
CID 54047697
3-methoxypropyl 2-cyanohex-2-eneperoxoate
CID 158611774
(Z)-2-cyano-N-methylhex-2-enamide
CID 144646331
2-cyanohex-2-enethioamide
CID 173457550
methyl (E)-2-methylhex-2-enoate
CID 5364816
2-cyano-5-propoxypent-2-enoic acid
CID 90825047
carbamoyl 2-methylhex-2-eneperoxoate
CID 173307552
acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate
CID 141172873
acetyl cyanomethaneperoxoate
CID 158175091
2-methylhex-2-ene;oxalonitrile
CID 174896444
2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
CID 140808149
methyl (E)-2-acetylhex-2-enoate
CID 12838651

Frequently Asked Questions

What is the IUPAC name of acetyl 2-cyanohex-2-eneperoxoate?
The IUPAC name of acetyl 2-cyanohex-2-eneperoxoate (CID 174687252) is acetyl 2-cyanohex-2-eneperoxoate.
What is the SMILES notation for acetyl 2-cyanohex-2-eneperoxoate?
The canonical SMILES for acetyl 2-cyanohex-2-eneperoxoate is CCCC=C(C#N)C(=O)OOC(C)=O.
What is the InChIKey of acetyl 2-cyanohex-2-eneperoxoate?
The InChIKey is XEEAKFYHDMLROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-3-4-5-8(6-10)9(12)14-13-7(2)11/h5H,3-4H2,1-2H3.
What are the key properties of acetyl 2-cyanohex-2-eneperoxoate?
acetyl 2-cyanohex-2-eneperoxoate has a molecular weight of 197.19 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-cyanohex-2-eneperoxoate is sourced from PubChem (CID 174687252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).