methyl 2-cyanopentaneperoxoate

C7H11NO3 — CID 21263469

IUPACmethyl 2-cyanopentaneperoxoate
SMILESCCCC(C#N)C(=O)OOC
InChIInChI=1S/C7H11NO3/c1-3-4-6(5-8)7(9)11-10-2/h6H,3-4H2,1-2H3
InChIKeyXZPBZNAJYRVXMS-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-cyanopentaneperoxoate

methyl 2-cyanopentaneperoxoate (PubChem CID 21263469) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 2-cyanopentaneperoxoate.

Molecular Properties

Compound Namemethyl 2-cyanopentaneperoxoate
PubChem CID21263469
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 2-cyanopentaneperoxoate
SMILESCCCC(C#N)C(=O)OOC
InChIInChI=1S/C7H11NO3/c1-3-4-6(5-8)7(9)11-10-2/h6H,3-4H2,1-2H3
InChIKeyXZPBZNAJYRVXMS-UHFFFAOYSA-N
XLogP1.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2-methoxyethoxy)pentanamide
CID 107857047
diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
prop-2-enyl 2-cyanodecanoate
CID 14468567
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793
2-cyanononanamide
CID 91478546
ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate
CID 107876931
methyl 5-bromo-2-cyanopentanoate
CID 101369397
propan-2-yl 2-cyanobutanoate
CID 14919504
2-cyano-N-ethyl-N-(2-methylbutyl)pentanamide
CID 79470838

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyanopentaneperoxoate?
The IUPAC name of methyl 2-cyanopentaneperoxoate (CID 21263469) is methyl 2-cyanopentaneperoxoate.
What is the SMILES notation for methyl 2-cyanopentaneperoxoate?
The canonical SMILES for methyl 2-cyanopentaneperoxoate is CCCC(C#N)C(=O)OOC.
What is the InChIKey of methyl 2-cyanopentaneperoxoate?
The InChIKey is XZPBZNAJYRVXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-4-6(5-8)7(9)11-10-2/h6H,3-4H2,1-2H3.
What are the key properties of methyl 2-cyanopentaneperoxoate?
methyl 2-cyanopentaneperoxoate has a molecular weight of 157.17 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyanopentaneperoxoate is sourced from PubChem (CID 21263469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).