1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene

C16H14N2O6 — CID 4178347

IUPAC1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
SMILESCOc1ccc(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C16H14N2O6/c1-23-14-8-6-12(16(10-14)24-2)4-3-11-5-7-13(17(19)20)9-15(11)18(21)22/h3-10H,1-2H3
InChIKeyCGARFDQHGZWSFW-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.69
Rot. Bonds6

About 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene

1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene (PubChem CID 4178347) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
PubChem CID4178347
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
SMILESCOc1ccc(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C16H14N2O6/c1-23-14-8-6-12(16(10-14)24-2)4-3-11-5-7-13(17(19)20)9-15(11)18(21)22/h3-10H,1-2H3
InChIKeyCGARFDQHGZWSFW-UHFFFAOYSA-N
XLogP3.69
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
CID 154881687
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
3-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1178404
2-methoxy-4-nitrobenzaldehyde
CID 2759599
1-[2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 53434856
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene (CID 4178347) is 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene is COc1ccc(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene?
The InChIKey is CGARFDQHGZWSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-23-14-8-6-12(16(10-14)24-2)4-3-11-5-7-13(17(19)20)9-15(11)18(21)22/h3-10H,1-2H3.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene?
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene has a molecular weight of 330.30 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene is sourced from PubChem (CID 4178347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).