[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C16H13ClN2O3 — CID 7852855

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1cccnc1Cl
InChIInChI=1S/C16H13ClN2O3/c17-16-13(7-4-10-18-16)19-14(20)11-22-15(21)9-8-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)/b9-8+
InChIKeyVVHBLSZLLLYKRJ-CMDGGOBGSA-N
MW316.74 g/mol
LogP2.93
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7852855) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7852855
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1cccnc1Cl
InChIInChI=1S/C16H13ClN2O3/c17-16-13(7-4-10-18-16)19-14(20)11-22-15(21)9-8-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)/b9-8+
InChIKeyVVHBLSZLLLYKRJ-CMDGGOBGSA-N
XLogP2.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloropyridin-3-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 3543650
(E)-3-(2-chlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 676085
N-(2-chloropyridin-3-yl)-6-oxopyran-3-carboxamide
CID 946154
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 2-phenylacetate
CID 2093527
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 2571647
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6043886
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2096899
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2129023
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2488101
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2574917
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578902
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6212198

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7852855) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is VVHBLSZLLLYKRJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-16-13(7-4-10-18-16)19-14(20)11-22-15(21)9-8-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)/b9-8+.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 316.74 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7852855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).