ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate

C17H16N2O5 — CID 164675158

IUPACethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)n1cccc(C)c1=O
InChIInChI=1S/C17H16N2O5/c1-3-24-17(21)15(18-10-4-5-12(2)16(18)20)11-13-6-8-14(9-7-13)19(22)23/h4-11H,3H2,1-2H3/b15-11-
InChIKeySYMWWWMJQQGPJS-PTNGSMBKSA-N
MW328.32 g/mol
LogP2.63
Rot. Bonds5

About ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate

ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 164675158) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID164675158
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)n1cccc(C)c1=O
InChIInChI=1S/C17H16N2O5/c1-3-24-17(21)15(18-10-4-5-12(2)16(18)20)11-13-6-8-14(9-7-13)19(22)23/h4-11H,3H2,1-2H3/b15-11-
InChIKeySYMWWWMJQQGPJS-PTNGSMBKSA-N
XLogP2.63
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate (CID 164675158) is ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)n1cccc(C)c1=O.
What is the InChIKey of ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is SYMWWWMJQQGPJS-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-3-24-17(21)15(18-10-4-5-12(2)16(18)20)11-13-6-8-14(9-7-13)19(22)23/h4-11H,3H2,1-2H3/b15-11-.
What are the key properties of ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate?
ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 328.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(3-methyl-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 164675158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).