ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate

C16H14N2O4 — CID 101198213

IUPACethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-c1cccnc1
InChIInChI=1S/C16H14N2O4/c1-2-22-16(19)8-5-12-10-14(18(20)21)6-7-15(12)13-4-3-9-17-11-13/h3-11H,2H2,1H3/b8-5+
InChIKeyJAAYUEZGKVGQBO-VMPITWQZSA-N
MW298.30 g/mol
LogP3.23
Rot. Bonds5

About ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate

ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate (PubChem CID 101198213) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
PubChem CID101198213
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-c1cccnc1
InChIInChI=1S/C16H14N2O4/c1-2-22-16(19)8-5-12-10-14(18(20)21)6-7-15(12)13-4-3-9-17-11-13/h3-11H,2H2,1H3/b8-5+
InChIKeyJAAYUEZGKVGQBO-VMPITWQZSA-N
XLogP3.23
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
CID 88943025
ethyl 3-(1-methyl-5-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 91001868
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
ethyl (E)-3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-enoate
CID 177345396
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
CID 114193746
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
(3-nitrophenyl)methyl (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 2398087
ethyl 4-nitro-3-pyridin-3-ylbenzoate
CID 46317733

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate (CID 101198213) is ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-c1cccnc1.
What is the InChIKey of ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate?
The InChIKey is JAAYUEZGKVGQBO-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-2-22-16(19)8-5-12-10-14(18(20)21)6-7-15(12)13-4-3-9-17-11-13/h3-11H,2H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate?
ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate is sourced from PubChem (CID 101198213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).