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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Related Compounds

2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
CID 172547200
1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene
CID 71377951
2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 67165645
1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
CID 131885427
1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
CID 10577774

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).