ethyl 2-(4-chloroanilino)-3-oxopropanoate

C11H12ClNO3 — CID 87962411

IUPACethyl 2-(4-chloroanilino)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3/c1-2-16-11(15)10(7-14)13-9-5-3-8(12)4-6-9/h3-7,10,13H,2H2,1H3
InChIKeyJNHFBNYYTFZREK-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-(4-chloroanilino)-3-oxopropanoate

ethyl 2-(4-chloroanilino)-3-oxopropanoate (PubChem CID 87962411) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is ethyl 2-(4-chloroanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloroanilino)-3-oxopropanoate
PubChem CID87962411
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Nameethyl 2-(4-chloroanilino)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3/c1-2-16-11(15)10(7-14)13-9-5-3-8(12)4-6-9/h3-7,10,13H,2H2,1H3
InChIKeyJNHFBNYYTFZREK-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.88
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

diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
CID 10598033
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239
ethyl N-[4-[[1-(4-chloroanilino)-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 60542440
ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
CID 64975071
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
methyl 2-(4-chloroanilino)octanoate
CID 63525918
ethyl 2-(4-chloroanilino)-2-(3-ethylimidazol-4-yl)acetate
CID 66133075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloroanilino)-3-oxopropanoate?
The IUPAC name of ethyl 2-(4-chloroanilino)-3-oxopropanoate (CID 87962411) is ethyl 2-(4-chloroanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(4-chloroanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(4-chloroanilino)-3-oxopropanoate is CCOC(=O)C(C=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chloroanilino)-3-oxopropanoate?
The InChIKey is JNHFBNYYTFZREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-2-16-11(15)10(7-14)13-9-5-3-8(12)4-6-9/h3-7,10,13H,2H2,1H3.
What are the key properties of ethyl 2-(4-chloroanilino)-3-oxopropanoate?
ethyl 2-(4-chloroanilino)-3-oxopropanoate has a molecular weight of 241.67 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloroanilino)-3-oxopropanoate is sourced from PubChem (CID 87962411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).