4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate

C17H11N2O5- — CID 7366998

IUPAC4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H12N2O5/c1-24-16-7-6-15(19(22)23)9-13(16)8-14(10-18)11-2-4-12(5-3-11)17(20)21/h2-9H,1H3,(H,20,21)/p-1/b14-8-
InChIKeyJHYSGISOKNPWCK-ZSOIEALJSA-M
MW323.28 g/mol
LogP2.03
Rot. Bonds5

About 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate

4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate (PubChem CID 7366998) has the molecular formula C17H11N2O5- and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
PubChem CID7366998
Molecular FormulaC17H11N2O5-
Molecular Weight323.28 g/mol
Exact Mass323.07
IUPAC Name4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H12N2O5/c1-24-16-7-6-15(19(22)23)9-13(16)8-14(10-18)11-2-4-12(5-3-11)17(20)21/h2-9H,1H3,(H,20,21)/p-1/b14-8-
InChIKeyJHYSGISOKNPWCK-ZSOIEALJSA-M
XLogP2.03
TPSA116.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126371226
4-[(E)-1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2217757
4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2962774

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate?
The IUPAC name of 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate (CID 7366998) is 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate.
What is the SMILES notation for 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate?
The canonical SMILES for 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate is COc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate?
The InChIKey is JHYSGISOKNPWCK-ZSOIEALJSA-M. The full InChI is InChI=1S/C17H12N2O5/c1-24-16-7-6-15(19(22)23)9-13(16)8-14(10-18)11-2-4-12(5-3-11)17(20)21/h2-9H,1H3,(H,20,21)/p-1/b14-8-.
What are the key properties of 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate?
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate has a molecular weight of 323.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate is sourced from PubChem (CID 7366998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).