2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde

C12H12ClNO3 — CID 174679276

IUPAC2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1(C(=O)Cc2ccc(Cl)cc2)NCCO1
InChIInChI=1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-11(16)12(8-15)14-5-6-17-12/h1-4,8,14H,5-7H2
InChIKeyILVYSNNLPXEECF-UHFFFAOYSA-N
MW253.69 g/mol
LogP0.97
Rot. Bonds4

About 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde

2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174679276) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde
PubChem CID174679276
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1(C(=O)Cc2ccc(Cl)cc2)NCCO1
InChIInChI=1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-11(16)12(8-15)14-5-6-17-12/h1-4,8,14H,5-7H2
InChIKeyILVYSNNLPXEECF-UHFFFAOYSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-Chloro-3-fluorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde
CID 174623023
2-(4-Chloro-3-fluorophenyl)-1-morpholin-2-ylethanone
CID 107889958
2-(4-Chloro-3-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
CID 114013162
2-(4-Chloro-2-fluorophenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
CID 114863269
2-(4-Chloro-2-fluorophenyl)-1-morpholin-2-ylethanone
CID 114863278
4-[(4-Chlorophenyl)methyl]-2,4-dimethyl-1,3-oxazolidin-5-one
CID 70023307
3-(4-chlorophenyl)-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]propan-1-one
CID 157720789
(2R)-2-benzyl-1,3-oxazolidine-2-carbaldehyde
CID 174371834
2-Benzyl-1,3-oxazolidine-2-carbaldehyde
CID 174374815
(2S)-2-benzyl-1,3-oxazolidine-2-carbaldehyde
CID 174427149
2-(3-Chlorophenyl)-1,3-oxazolidine-2-carbaldehyde
CID 174443638
2-[(3R)-3-phenylpentanoyl]-1,3-oxazolidine-2-carbaldehyde
CID 174526489

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde (CID 174679276) is 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde is O=CC1(C(=O)Cc2ccc(Cl)cc2)NCCO1.
What is the InChIKey of 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is ILVYSNNLPXEECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-11(16)12(8-15)14-5-6-17-12/h1-4,8,14H,5-7H2.
What are the key properties of 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde?
2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 253.69 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174679276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).