carbamoyl 2-methylpent-2-eneperoxoate

C7H11NO4 — CID 173435442

IUPACcarbamoyl 2-methylpent-2-eneperoxoate
SMILESCCC=C(C)C(=O)OOC(N)=O
InChIInChI=1S/C7H11NO4/c1-3-4-5(2)6(9)11-12-7(8)10/h4H,3H2,1-2H3,(H2,8,10)
InChIKeyJREGLFTVLNGORX-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.90
Rot. Bonds2

About carbamoyl 2-methylpent-2-eneperoxoate

carbamoyl 2-methylpent-2-eneperoxoate (PubChem CID 173435442) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is carbamoyl 2-methylpent-2-eneperoxoate.

Molecular Properties

Compound Namecarbamoyl 2-methylpent-2-eneperoxoate
PubChem CID173435442
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namecarbamoyl 2-methylpent-2-eneperoxoate
SMILESCCC=C(C)C(=O)OOC(N)=O
InChIInChI=1S/C7H11NO4/c1-3-4-5(2)6(9)11-12-7(8)10/h4H,3H2,1-2H3,(H2,8,10)
InChIKeyJREGLFTVLNGORX-UHFFFAOYSA-N
XLogP0.90
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

carbamoyl 2-methylhex-2-eneperoxoate
CID 173307552
[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate
CID 87957494
2-methylpent-2-enamide
CID 66895957
3-oxobutanoyl 2-methylpent-2-eneperoxoate
CID 135203619
ethyl (E)-2-methylpent-2-enoate
CID 6436311
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
(carbamoylamino) 2-methylpent-2-enoate
CID 173054896
chloromethyl 2-methylpent-2-enoate
CID 174869785
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-ethoxyethyl 2-methylpent-2-eneperoxoate
CID 173004745
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
CID 87439670
N,N-dimethylethanamine;2-methylpent-2-enamide
CID 172721563

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-methylpent-2-eneperoxoate?
The IUPAC name of carbamoyl 2-methylpent-2-eneperoxoate (CID 173435442) is carbamoyl 2-methylpent-2-eneperoxoate.
What is the SMILES notation for carbamoyl 2-methylpent-2-eneperoxoate?
The canonical SMILES for carbamoyl 2-methylpent-2-eneperoxoate is CCC=C(C)C(=O)OOC(N)=O.
What is the InChIKey of carbamoyl 2-methylpent-2-eneperoxoate?
The InChIKey is JREGLFTVLNGORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-4-5(2)6(9)11-12-7(8)10/h4H,3H2,1-2H3,(H2,8,10).
What are the key properties of carbamoyl 2-methylpent-2-eneperoxoate?
carbamoyl 2-methylpent-2-eneperoxoate has a molecular weight of 173.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-methylpent-2-eneperoxoate is sourced from PubChem (CID 173435442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).