3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium

C9H8NO5Y- — CID 146166598

IUPAC3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium
SMILESCOc1c[c-]c(C=O)c([N+](=O)[O-])c1OC.[Y]
InChIInChI=1S/C9H8NO5.Y/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2;/h4-5H,1-2H3;/q-1;
InChIKeyXFKXTZJXZQVALO-UHFFFAOYSA-N
MW299.07 g/mol
LogP1.22
Rot. Bonds4

About 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium

3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium (PubChem CID 146166598) has the molecular formula C9H8NO5Y- and a molecular weight of 299.07 g/mol. Its IUPAC name is 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium.

Molecular Properties

Compound Name3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium
PubChem CID146166598
Molecular FormulaC9H8NO5Y-
Molecular Weight299.07 g/mol
Exact Mass298.95
IUPAC Name3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium
SMILESCOc1c[c-]c(C=O)c([N+](=O)[O-])c1OC.[Y]
InChIInChI=1S/C9H8NO5.Y/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2;/h4-5H,1-2H3;/q-1;
InChIKeyXFKXTZJXZQVALO-UHFFFAOYSA-N
XLogP1.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.07
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium?
The IUPAC name of 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium (CID 146166598) is 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium.
What is the SMILES notation for 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium?
The canonical SMILES for 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium is COc1c[c-]c(C=O)c([N+](=O)[O-])c1OC.[Y].
What is the InChIKey of 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium?
The InChIKey is XFKXTZJXZQVALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NO5.Y/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2;/h4-5H,1-2H3;/q-1;.
What are the key properties of 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium?
3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium has a molecular weight of 299.07 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-2-nitrobenzene-6-ide-1-carbaldehyde;yttrium is sourced from PubChem (CID 146166598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).