ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate

C15H14N2O5 — CID 86274946

IUPACethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C/C=C/c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H14N2O5/c1-3-22-15(18)12(10-16)6-4-5-11-9-13(17(19)20)7-8-14(11)21-2/h4-9H,3H2,1-2H3/b5-4+,12-6+
InChIKeyXGGUNSMRWAATOF-ICLXBRQCSA-N
MW302.29 g/mol
LogP2.63
Rot. Bonds6

About ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate

ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate (PubChem CID 86274946) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
PubChem CID86274946
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Nameethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C/C=C/c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H14N2O5/c1-3-22-15(18)12(10-16)6-4-5-11-9-13(17(19)20)7-8-14(11)21-2/h4-9H,3H2,1-2H3/b5-4+,12-6+
InChIKeyXGGUNSMRWAATOF-ICLXBRQCSA-N
XLogP2.63
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 874008
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
ethyl (E)-2-cyano-3-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 7263616
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 6520480
(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737142
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
CID 2781130
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate (CID 86274946) is ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate is CCOC(=O)/C(C#N)=C/C=C/c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate?
The InChIKey is XGGUNSMRWAATOF-ICLXBRQCSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-3-22-15(18)12(10-16)6-4-5-11-9-13(17(19)20)7-8-14(11)21-2/h4-9H,3H2,1-2H3/b5-4+,12-6+.
What are the key properties of ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate?
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate has a molecular weight of 302.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 86274946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).