[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C16H15ClN2O3 — CID 9065408

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@H]1C=CCC1
InChIInChI=1S/C16H15ClN2O3/c17-13-6-5-12(9-18)14(8-13)19-15(20)10-22-16(21)7-11-3-1-2-4-11/h1,3,5-6,8,11H,2,4,7,10H2,(H,19,20)/t11-/m0/s1
InChIKeyDLQNUITUJHDCTD-NSHDSACASA-N
MW318.76 g/mol
LogP3.05
Rot. Bonds5

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065408) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9065408
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@H]1C=CCC1
InChIInChI=1S/C16H15ClN2O3/c17-13-6-5-12(9-18)14(8-13)19-15(20)10-22-16(21)7-11-3-1-2-4-11/h1,3,5-6,8,11H,2,4,7,10H2,(H,19,20)/t11-/m0/s1
InChIKeyDLQNUITUJHDCTD-NSHDSACASA-N
XLogP3.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065488
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065890
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18313529
[2-(4-chloroanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065493
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065810
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065484
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065461
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065420
[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065578
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2353626

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9065408) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@H]1C=CCC1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is DLQNUITUJHDCTD-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-13-6-5-12(9-18)14(8-13)19-15(20)10-22-16(21)7-11-3-1-2-4-11/h1,3,5-6,8,11H,2,4,7,10H2,(H,19,20)/t11-/m0/s1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 318.76 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).