4-prop-2-enyl-1,4-oxazepane-5,7-dione

C8H11NO3 — CID 67244115

IUPAC4-prop-2-enyl-1,4-oxazepane-5,7-dione
SMILESC=CCN1CCOC(=O)CC1=O
InChIInChI=1S/C8H11NO3/c1-2-3-9-4-5-12-8(11)6-7(9)10/h2H,1,3-6H2
InChIKeyAHEOEJIQYBRIKU-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.05
Rot. Bonds2

About 4-prop-2-enyl-1,4-oxazepane-5,7-dione

4-prop-2-enyl-1,4-oxazepane-5,7-dione (PubChem CID 67244115) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-prop-2-enyl-1,4-oxazepane-5,7-dione.

Molecular Properties

Compound Name4-prop-2-enyl-1,4-oxazepane-5,7-dione
PubChem CID67244115
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-prop-2-enyl-1,4-oxazepane-5,7-dione
SMILESC=CCN1CCOC(=O)CC1=O
InChIInChI=1S/C8H11NO3/c1-2-3-9-4-5-12-8(11)6-7(9)10/h2H,1,3-6H2
InChIKeyAHEOEJIQYBRIKU-UHFFFAOYSA-N
XLogP-0.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-oxopropanoate
CID 20161373
Ethyl 3-[bis(prop-2-enyl)amino]-3-oxopropanoate
CID 54182106
4-But-3-enyl-1,4-oxazepan-5-one
CID 176916644
4-Prop-2-enoyl-1,4-oxazepan-7-one
CID 71509761
4-Prop-2-enyl-1,4-oxazepan-7-one
CID 101089025
3-[2-Methoxyethyl(prop-2-enyl)amino]-3-oxopropanoic acid
CID 103340053
Methyl 4-prop-2-enoyl-1,4-oxazepane-6-carboxylate
CID 145909515

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-1,4-oxazepane-5,7-dione?
The IUPAC name of 4-prop-2-enyl-1,4-oxazepane-5,7-dione (CID 67244115) is 4-prop-2-enyl-1,4-oxazepane-5,7-dione.
What is the SMILES notation for 4-prop-2-enyl-1,4-oxazepane-5,7-dione?
The canonical SMILES for 4-prop-2-enyl-1,4-oxazepane-5,7-dione is C=CCN1CCOC(=O)CC1=O.
What is the InChIKey of 4-prop-2-enyl-1,4-oxazepane-5,7-dione?
The InChIKey is AHEOEJIQYBRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-3-9-4-5-12-8(11)6-7(9)10/h2H,1,3-6H2.
What are the key properties of 4-prop-2-enyl-1,4-oxazepane-5,7-dione?
4-prop-2-enyl-1,4-oxazepane-5,7-dione has a molecular weight of 169.18 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-1,4-oxazepane-5,7-dione is sourced from PubChem (CID 67244115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).