(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile

C18H16N2O5 — CID 124548559

IUPAC(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c(OC)c1OC
InChIInChI=1S/C18H16N2O5/c1-23-16-8-7-13(17(24-2)18(16)25-3)9-14(11-19)12-5-4-6-15(10-12)20(21)22/h4-10H,1-3H3/b14-9-
InChIKeyQBUJWZGKCJKYGR-ZROIWOOFSA-N
MW340.34 g/mol
LogP3.68
Rot. Bonds6

About (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile

(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 124548559) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
PubChem CID124548559
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c(OC)c1OC
InChIInChI=1S/C18H16N2O5/c1-23-16-8-7-13(17(24-2)18(16)25-3)9-14(11-19)12-5-4-6-15(10-12)20(21)22/h4-10H,1-3H3/b14-9-
InChIKeyQBUJWZGKCJKYGR-ZROIWOOFSA-N
XLogP3.68
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.68
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

(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
(E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
CID 18807161
3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202721
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3989713

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (CID 124548559) is (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c(OC)c1OC.
What is the InChIKey of (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is QBUJWZGKCJKYGR-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-23-16-8-7-13(17(24-2)18(16)25-3)9-14(11-19)12-5-4-6-15(10-12)20(21)22/h4-10H,1-3H3/b14-9-.
What are the key properties of (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 340.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 124548559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).