1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene

C11H13NO4 — CID 636709

IUPAC1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3/b8-6+
InChIKeyJGFBGRHDJMANRR-SOFGYWHQSA-N
MW223.23 g/mol
LogP2.34
Rot. Bonds4

About 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene

1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 636709) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID636709
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3/b8-6+
InChIKeyJGFBGRHDJMANRR-SOFGYWHQSA-N
XLogP2.34
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.34
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'}

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Related Compounds

Methylisoeugenol
CID 637776
Isoeugenyl methyl ether
CID 1549045
trans-4-Methoxy-beta-nitrostyrene
CID 697963
3,4-Dimethoxystyrene
CID 61400
Methyl isoeugenol
CID 7128
3,4-Dimethoxytoluene
CID 68126
3,4-Methylenedioxy-beta-nitrostyrene
CID 672296
5-(2-Nitro-propenyl)-benzo(1,3)dioxole
CID 5375839
2-Methoxy-4-((E)-2-nitrovinyl)phenol
CID 638439
1,2,3-Trimethoxy-5-((E)-2-nitrovinyl)benzene
CID 5354916
1-Methoxy-3-(2-nitrovinyl)benzene
CID 710751
1,2-Dimethoxy-4-(2-nitrovinyl)benzene
CID 709688

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene (CID 636709) is 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene is COc1ccc(/C=C(\C)[N+](=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is JGFBGRHDJMANRR-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3/b8-6+.
What are the key properties of 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene?
1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 223.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 636709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).