(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C18H16N2O5 — CID 2431849

IUPAC(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H16N2O5/c1-23-16-9-12(10-17(24-2)18(16)25-3)8-13(11-19)14-6-4-5-7-15(14)20(21)22/h4-10H,1-3H3/b13-8+
InChIKeyMLWUQTDIRNALKX-MDWZMJQESA-N
MW340.34 g/mol
LogP3.68
Rot. Bonds6

About (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 2431849) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID2431849
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H16N2O5/c1-23-16-9-12(10-17(24-2)18(16)25-3)8-13(11-19)14-6-4-5-7-15(14)20(21)22/h4-10H,1-3H3/b13-8+
InChIKeyMLWUQTDIRNALKX-MDWZMJQESA-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'}

Analyze (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)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

3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile
CID 2445125
[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 126315882
(Z)-3-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
CID 121479181
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
(Z)-3-(6-methoxy-4-oxochromen-3-yl)-2-(2-nitrophenyl)prop-2-enenitrile
CID 121479104
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
CID 3933516
3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3894704
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
(Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532036

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 2431849) is (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is MLWUQTDIRNALKX-MDWZMJQESA-N. The full InChI is InChI=1S/C18H16N2O5/c1-23-16-9-12(10-17(24-2)18(16)25-3)8-13(11-19)14-6-4-5-7-15(14)20(21)22/h4-10H,1-3H3/b13-8+.
What are the key properties of (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-2-(2-nitrophenyl)-3-(3,4,5-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 (Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2431849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).