(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile

C17H14N2O4 — CID 678934

IUPAC(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14N2O4/c1-22-16-9-14(15(19(20)21)10-17(16)23-2)13(11-18)8-12-6-4-3-5-7-12/h3-10H,1-2H3/b13-8+
InChIKeySCEGECHAONJIFZ-MDWZMJQESA-N
MW310.31 g/mol
LogP3.68
Rot. Bonds5

About (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile

(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile (PubChem CID 678934) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile
PubChem CID678934
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile
SMILESCOc1cc(/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14N2O4/c1-22-16-9-14(15(19(20)21)10-17(16)23-2)13(11-18)8-12-6-4-3-5-7-12/h3-10H,1-2H3/b13-8+
InChIKeySCEGECHAONJIFZ-MDWZMJQESA-N
XLogP3.68
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-Methoxy-2-nitrobenzonitrile
CID 288665
4,5-Dimethoxy-2-nitrotoluene
CID 139040
4,5-Dimethoxy-2-nitrophenylacetonitrile
CID 222992
2-Amino-4,5-dimethoxybenzonitrile
CID 735967
6-Nitroveratryl alcohol
CID 66097
1-(4,5-Dimethoxy-2-nitrophenyl)ethanol
CID 2754046
4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
5-Methyl-2-(4-nitro-phenoxy)-anisole
CID 236785
1,2-dimethoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 12266574
1,4-Benzodioxan, 7-methyl-6-nitro-
CID 43087
4,5-Dimethoxy-2-nitrocinnamic acid
CID 735832
4,5-Dimethoxy-2-nitrobenzonitrile
CID 1511288

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile (CID 678934) is (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile is COc1cc(/C(C#N)=C/c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile?
The InChIKey is SCEGECHAONJIFZ-MDWZMJQESA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-16-9-14(15(19(20)21)10-17(16)23-2)13(11-18)8-12-6-4-3-5-7-12/h3-10H,1-2H3/b13-8+.
What are the key properties of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile?
(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile has a molecular weight of 310.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 678934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).