2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene

C16H13N3O8 — CID 154881687

IUPAC2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
SMILESCOc1ccc(/C=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C16H13N3O8/c1-26-12-5-3-10(16(9-12)27-2)4-6-13-14(18(22)23)7-11(17(20)21)8-15(13)19(24)25/h3-9H,1-2H3/b6-4+
InChIKeyHDZSGDRXJVNYPH-GQCTYLIASA-N
MW375.29 g/mol
LogP3.60
Rot. Bonds7

About 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene

2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene (PubChem CID 154881687) has the molecular formula C16H13N3O8 and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
PubChem CID154881687
Molecular FormulaC16H13N3O8
Molecular Weight375.29 g/mol
Exact Mass375.07
IUPAC Name2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
SMILESCOc1ccc(/C=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C16H13N3O8/c1-26-12-5-3-10(16(9-12)27-2)4-6-13-14(18(22)23)7-11(17(20)21)8-15(13)19(24)25/h3-9H,1-2H3/b6-4+
InChIKeyHDZSGDRXJVNYPH-GQCTYLIASA-N
XLogP3.60
TPSA147.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
3-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1178404
N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
CID 4610766
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
2,4-dimethoxy-1-[(1E,3E)-penta-1,3-dienyl]benzene
CID 90326933
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
1,5-dimethoxy-3-nitro-2-[(E)-2-nitroethenyl]benzene
CID 1421523
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene?
The IUPAC name of 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene (CID 154881687) is 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene?
The canonical SMILES for 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene is COc1ccc(/C=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene?
The InChIKey is HDZSGDRXJVNYPH-GQCTYLIASA-N. The full InChI is InChI=1S/C16H13N3O8/c1-26-12-5-3-10(16(9-12)27-2)4-6-13-14(18(22)23)7-11(17(20)21)8-15(13)19(24)25/h3-9H,1-2H3/b6-4+.
What are the key properties of 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene?
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene has a molecular weight of 375.29 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene is sourced from PubChem (CID 154881687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).