3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C8H12ClNO3 — CID 13347869

IUPAC3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1C(=O)CCl
InChIInChI=1S/C8H12ClNO3/c1-5(2)6-4-13-8(12)10(6)7(11)3-9/h5-6H,3-4H2,1-2H3
InChIKeyBMIPCCMPWHPOGN-UHFFFAOYSA-N
MW205.64 g/mol
LogP1.23
Rot. Bonds2

About 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one

3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 13347869) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID13347869
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1C(=O)CCl
InChIInChI=1S/C8H12ClNO3/c1-5(2)6-4-13-8(12)10(6)7(11)3-9/h5-6H,3-4H2,1-2H3
InChIKeyBMIPCCMPWHPOGN-UHFFFAOYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 13347869) is 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1C(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is BMIPCCMPWHPOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-5(2)6-4-13-8(12)10(6)7(11)3-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 205.64 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 13347869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).