[2-(but-2-enylamino)-2-oxoethyl] carbonochloridate

C7H10ClNO3 — CID 54270413

IUPAC[2-(but-2-enylamino)-2-oxoethyl] carbonochloridate
SMILESCC=CCNC(=O)COC(=O)Cl
InChIInChI=1S/C7H10ClNO3/c1-2-3-4-9-6(10)5-12-7(8)11/h2-3H,4-5H2,1H3,(H,9,10)
InChIKeyRJSHXBROEDRVGR-UHFFFAOYSA-N
MW191.61 g/mol
LogP1.05
Rot. Bonds4

About [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate

[2-(but-2-enylamino)-2-oxoethyl] carbonochloridate (PubChem CID 54270413) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate.

Molecular Properties

Compound Name[2-(but-2-enylamino)-2-oxoethyl] carbonochloridate
PubChem CID54270413
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Name[2-(but-2-enylamino)-2-oxoethyl] carbonochloridate
SMILESCC=CCNC(=O)COC(=O)Cl
InChIInChI=1S/C7H10ClNO3/c1-2-3-4-9-6(10)5-12-7(8)11/h2-3H,4-5H2,1H3,(H,9,10)
InChIKeyRJSHXBROEDRVGR-UHFFFAOYSA-N
XLogP1.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate?
The IUPAC name of [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate (CID 54270413) is [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate.
What is the SMILES notation for [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate?
The canonical SMILES for [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate is CC=CCNC(=O)COC(=O)Cl.
What is the InChIKey of [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate?
The InChIKey is RJSHXBROEDRVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3/c1-2-3-4-9-6(10)5-12-7(8)11/h2-3H,4-5H2,1H3,(H,9,10).
What are the key properties of [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate?
[2-(but-2-enylamino)-2-oxoethyl] carbonochloridate has a molecular weight of 191.61 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(but-2-enylamino)-2-oxoethyl] carbonochloridate is sourced from PubChem (CID 54270413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).