1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene

C16H15NO4 — CID 101203170

IUPAC1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
SMILESCOc1cc(/C=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15NO4/c1-20-15-10-13(9-8-12-6-4-3-5-7-12)14(17(18)19)11-16(15)21-2/h3-11H,1-2H3/b9-8+
InChIKeyMLKUDKWYTQBMFT-CMDGGOBGSA-N
MW285.30 g/mol
LogP3.78
Rot. Bonds5

About 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene

1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene (PubChem CID 101203170) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
PubChem CID101203170
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
SMILESCOc1cc(/C=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15NO4/c1-20-15-10-13(9-8-12-6-4-3-5-7-12)14(17(18)19)11-16(15)21-2/h3-11H,1-2H3/b9-8+
InChIKeyMLKUDKWYTQBMFT-CMDGGOBGSA-N
XLogP3.78
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
9-[(4,5-dimethoxy-2-nitrophenyl)methylidene]fluorene
CID 101464411
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
1-fluoro-4,5-dimethoxy-2-(2-phenylethenyl)benzene
CID 174823899
4-diphenylphosphoryloxy-5-methoxy-2-nitrobenzaldehyde
CID 164853783
2-[(E)-2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethenyl]-1H-indole
CID 91989033
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde
CID 11504146
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
CID 51521282
1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene (CID 101203170) is 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene is COc1cc(/C=C/c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene?
The InChIKey is MLKUDKWYTQBMFT-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO4/c1-20-15-10-13(9-8-12-6-4-3-5-7-12)14(17(18)19)11-16(15)21-2/h3-11H,1-2H3/b9-8+.
What are the key properties of 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene?
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene has a molecular weight of 285.30 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 101203170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).