[(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate

C11H16ClNO3 — CID 75412929

IUPAC[(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(CN1CCCCCC1=O)OC/C=C/Cl
InChIInChI=1S/C11H16ClNO3/c12-6-4-8-16-11(15)9-13-7-3-1-2-5-10(13)14/h4,6H,1-3,5,7-9H2/b6-4+
InChIKeyHMTJQDVNIWVMHS-GQCTYLIASA-N
MW245.71 g/mol
LogP1.68
Rot. Bonds4

About [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate

[(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 75412929) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID75412929
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name[(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(CN1CCCCCC1=O)OC/C=C/Cl
InChIInChI=1S/C11H16ClNO3/c12-6-4-8-16-11(15)9-13-7-3-1-2-5-10(13)14/h4,6H,1-3,5,7-9H2/b6-4+
InChIKeyHMTJQDVNIWVMHS-GQCTYLIASA-N
XLogP1.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-oxoazepan-1-yl)acetyl]oxypropyl 2-(2-oxoazepan-1-yl)acetate
CID 55401507
2-(2-oxopiperidin-1-yl)acetate
CID 18981165
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727549
1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one
CID 158138432
[2-(2-oxopyrrolidin-1-yl)acetyl]oxymethyl 2,2-dimethylpropanoate;hydrochloride
CID 139633052
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727947
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727873
1-(2-cyclohexyl-2-oxoethyl)azepan-2-one
CID 104751187
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728046
2-(5-bromo-2-oxo-1-pyridinyl)ethyl 2-(2-oxoazocan-1-yl)acetate
CID 75400870

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate (CID 75412929) is [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate is O=C(CN1CCCCCC1=O)OC/C=C/Cl.
What is the InChIKey of [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is HMTJQDVNIWVMHS-GQCTYLIASA-N. The full InChI is InChI=1S/C11H16ClNO3/c12-6-4-8-16-11(15)9-13-7-3-1-2-5-10(13)14/h4,6H,1-3,5,7-9H2/b6-4+.
What are the key properties of [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate?
[(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 245.71 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloroprop-2-enyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 75412929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).