carbamoyl 2-methylidenepent-4-eneperoxoate

C7H9NO4 — CID 87501876

IUPACcarbamoyl 2-methylidenepent-4-eneperoxoate
SMILESC=CCC(=C)C(=O)OOC(N)=O
InChIInChI=1S/C7H9NO4/c1-3-4-5(2)6(9)11-12-7(8)10/h3H,1-2,4H2,(H2,8,10)
InChIKeyFFCZSDFKGNLLDZ-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.67
Rot. Bonds3

About carbamoyl 2-methylidenepent-4-eneperoxoate

carbamoyl 2-methylidenepent-4-eneperoxoate (PubChem CID 87501876) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is carbamoyl 2-methylidenepent-4-eneperoxoate.

Molecular Properties

Compound Namecarbamoyl 2-methylidenepent-4-eneperoxoate
PubChem CID87501876
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namecarbamoyl 2-methylidenepent-4-eneperoxoate
SMILESC=CCC(=C)C(=O)OOC(N)=O
InChIInChI=1S/C7H9NO4/c1-3-4-5(2)6(9)11-12-7(8)10/h3H,1-2,4H2,(H2,8,10)
InChIKeyFFCZSDFKGNLLDZ-UHFFFAOYSA-N
XLogP0.67
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

sulfino 2-methylidenepent-4-enoate
CID 122573770
azane;2-methylidenepent-4-enamide
CID 87195427
[dimethoxy(trimethylsilylmethyl)silyl] 2-methylidenepent-4-eneperoxoate
CID 87206672
(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate
CID 87789492
ethene;2-methylidenepent-4-enoic acid
CID 174232070
2-hydroxyacetic acid;2-methylidenepent-4-enamide;prop-2-en-1-ol
CID 174416041
sodium;but-3-enamide;hydride
CID 175440454
carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate
CID 142683582
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
prop-2-enyl 2-methylidenebutanoate
CID 12684713
sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate
CID 175518990
oxasilinan-2-yl 2-methylidenepent-4-enoate
CID 173131090

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-methylidenepent-4-eneperoxoate?
The IUPAC name of carbamoyl 2-methylidenepent-4-eneperoxoate (CID 87501876) is carbamoyl 2-methylidenepent-4-eneperoxoate.
What is the SMILES notation for carbamoyl 2-methylidenepent-4-eneperoxoate?
The canonical SMILES for carbamoyl 2-methylidenepent-4-eneperoxoate is C=CCC(=C)C(=O)OOC(N)=O.
What is the InChIKey of carbamoyl 2-methylidenepent-4-eneperoxoate?
The InChIKey is FFCZSDFKGNLLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-3-4-5(2)6(9)11-12-7(8)10/h3H,1-2,4H2,(H2,8,10).
What are the key properties of carbamoyl 2-methylidenepent-4-eneperoxoate?
carbamoyl 2-methylidenepent-4-eneperoxoate has a molecular weight of 171.15 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-methylidenepent-4-eneperoxoate is sourced from PubChem (CID 87501876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).