ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate

C17H13N3O4 — CID 154755233

IUPACethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H13N3O4/c1-2-24-17(21)15(9-12-3-5-13(10-18)6-4-12)16-8-7-14(11-19-16)20(22)23/h3-9,11H,2H2,1H3
InChIKeyMTWMRBLFLVYWLN-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.97
Rot. Bonds5

About ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate

ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate (PubChem CID 154755233) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate
PubChem CID154755233
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Nameethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H13N3O4/c1-2-24-17(21)15(9-12-3-5-13(10-18)6-4-12)16-8-7-14(11-19-16)20(22)23/h3-9,11H,2H2,1H3
InChIKeyMTWMRBLFLVYWLN-UHFFFAOYSA-N
XLogP2.97
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.97
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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Related Compounds

ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
ethyl (2E)-2-cyano-2-[(5-nitro-2-pyridinyl)oxyimino]acetate
CID 177458218
ethyl 2-cyano-2-[(5-nitro-2-pyridinyl)oxyimino]acetate
CID 131846989
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile
CID 12014966
ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate
CID 75458964
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
CID 15211360
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate (CID 154755233) is ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate is CCOC(=O)C(=Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate?
The InChIKey is MTWMRBLFLVYWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-2-24-17(21)15(9-12-3-5-13(10-18)6-4-12)16-8-7-14(11-19-16)20(22)23/h3-9,11H,2H2,1H3.
What are the key properties of ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate?
ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate has a molecular weight of 323.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)-2-(5-nitro-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 154755233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).