(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C17H13N3O6 — CID 126216435

IUPAC(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O6/c1-25-16-9-17(26-2)15(20(23)24)8-12(16)7-13(10-18)11-3-5-14(6-4-11)19(21)22/h3-9H,1-2H3/b13-7-
InChIKeyJESLGQQTFGKGMI-QPEQYQDCSA-N
MW355.31 g/mol
LogP3.58
Rot. Bonds6

About (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126216435) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126216435
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O6/c1-25-16-9-17(26-2)15(20(23)24)8-12(16)7-13(10-18)11-3-5-14(6-4-11)19(21)22/h3-9H,1-2H3/b13-7-
InChIKeyJESLGQQTFGKGMI-QPEQYQDCSA-N
XLogP3.58
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252441
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
CID 7366998
(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
(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126097214
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 126216435) is (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile is COc1cc(OC)c([N+](=O)[O-])cc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is JESLGQQTFGKGMI-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-25-16-9-17(26-2)15(20(23)24)8-12(16)7-13(10-18)11-3-5-14(6-4-11)19(21)22/h3-9H,1-2H3/b13-7-.
What are the key properties of (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 355.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126216435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).