methyl 5-(3-chloroanilino)-5-oxopentanoate

C12H14ClNO3 — CID 3987569

IUPACmethyl 5-(3-chloroanilino)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-17-12(16)7-3-6-11(15)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKeyTYDYQUXIJFPACR-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.62
Rot. Bonds5

About methyl 5-(3-chloroanilino)-5-oxopentanoate

methyl 5-(3-chloroanilino)-5-oxopentanoate (PubChem CID 3987569) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 5-(3-chloroanilino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(3-chloroanilino)-5-oxopentanoate
PubChem CID3987569
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 5-(3-chloroanilino)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-17-12(16)7-3-6-11(15)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKeyTYDYQUXIJFPACR-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 1011389
methyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-ethylamino]propanoate
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N-(3-chlorophenyl)-4-(methylamino)butanamide
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methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate
CID 86817129
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
5-amino-N-(3-chlorophenyl)hexanamide
CID 82849187
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
methyl 2-[[3-(3-chloroanilino)-3-oxopropyl]-propan-2-ylamino]acetate
CID 62027581
N-(3-chlorophenyl)-3-iodopropanamide
CID 64788380
N-(3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 4820268
N-(3-chlorophenyl)-4-(4-propan-2-ylphenoxy)butanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chloroanilino)-5-oxopentanoate?
The IUPAC name of methyl 5-(3-chloroanilino)-5-oxopentanoate (CID 3987569) is methyl 5-(3-chloroanilino)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(3-chloroanilino)-5-oxopentanoate?
The canonical SMILES for methyl 5-(3-chloroanilino)-5-oxopentanoate is COC(=O)CCCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of methyl 5-(3-chloroanilino)-5-oxopentanoate?
The InChIKey is TYDYQUXIJFPACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-17-12(16)7-3-6-11(15)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,15).
What are the key properties of methyl 5-(3-chloroanilino)-5-oxopentanoate?
methyl 5-(3-chloroanilino)-5-oxopentanoate has a molecular weight of 255.70 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloroanilino)-5-oxopentanoate is sourced from PubChem (CID 3987569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).