4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde

C11H11NO5 — CID 134890164

IUPAC4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
SMILESCOc1cc(C=O)c(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H11NO5/c1-16-10-5-8(3-4-12(14)15)9(7-13)6-11(10)17-2/h3-7H,1-2H3/b4-3+
InChIKeyTYYOPDPWJRTXNT-ONEGZZNKSA-N
MW237.21 g/mol
LogP1.76
Rot. Bonds5

About 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde

4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde (PubChem CID 134890164) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
PubChem CID134890164
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
SMILESCOc1cc(C=O)c(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H11NO5/c1-16-10-5-8(3-4-12(14)15)9(7-13)6-11(10)17-2/h3-7H,1-2H3/b4-3+
InChIKeyTYYOPDPWJRTXNT-ONEGZZNKSA-N
XLogP1.76
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde?
The IUPAC name of 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde (CID 134890164) is 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde.
What is the SMILES notation for 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde?
The canonical SMILES for 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde is COc1cc(C=O)c(/C=C/[N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde?
The InChIKey is TYYOPDPWJRTXNT-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11NO5/c1-16-10-5-8(3-4-12(14)15)9(7-13)6-11(10)17-2/h3-7H,1-2H3/b4-3+.
What are the key properties of 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde?
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde has a molecular weight of 237.21 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde is sourced from PubChem (CID 134890164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).