3-methanidyl-5-nitrobenzene-1,2-diol;yttrium

C7H6NO4Y- — CID 59594855

IUPAC3-methanidyl-5-nitrobenzene-1,2-diol;yttrium
SMILES[CH2-]c1cc([N+](=O)[O-])cc(O)c1O.[Y]
InChIInChI=1S/C7H6NO4.Y/c1-4-2-5(8(11)12)3-6(9)7(4)10;/h2-3,9-10H,1H2;/q-1;
InChIKeyMXIBJPOLTCAQAI-UHFFFAOYSA-N
MW257.03 g/mol
LogP1.19
Rot. Bonds1

About 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium

3-methanidyl-5-nitrobenzene-1,2-diol;yttrium (PubChem CID 59594855) has the molecular formula C7H6NO4Y- and a molecular weight of 257.03 g/mol. Its IUPAC name is 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium.

Molecular Properties

Compound Name3-methanidyl-5-nitrobenzene-1,2-diol;yttrium
PubChem CID59594855
Molecular FormulaC7H6NO4Y-
Molecular Weight257.03 g/mol
Exact Mass256.94
IUPAC Name3-methanidyl-5-nitrobenzene-1,2-diol;yttrium
SMILES[CH2-]c1cc([N+](=O)[O-])cc(O)c1O.[Y]
InChIInChI=1S/C7H6NO4.Y/c1-4-2-5(8(11)12)3-6(9)7(4)10;/h2-3,9-10H,1H2;/q-1;
InChIKeyMXIBJPOLTCAQAI-UHFFFAOYSA-N
XLogP1.19
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.03
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-methanidyl-5-nitrobenzene-1,2-diol;yttrium?
The IUPAC name of 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium (CID 59594855) is 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium.
What is the SMILES notation for 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium?
The canonical SMILES for 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium is [CH2-]c1cc([N+](=O)[O-])cc(O)c1O.[Y].
What is the InChIKey of 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium?
The InChIKey is MXIBJPOLTCAQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO4.Y/c1-4-2-5(8(11)12)3-6(9)7(4)10;/h2-3,9-10H,1H2;/q-1;.
What are the key properties of 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium?
3-methanidyl-5-nitrobenzene-1,2-diol;yttrium has a molecular weight of 257.03 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidyl-5-nitrobenzene-1,2-diol;yttrium is sourced from PubChem (CID 59594855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).