5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium

C7H5N2O3SY-3 — CID 59842010

IUPAC5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium
SMILESCC1=CC=C(S(=O)(=O)[O-])C(=[N-])C1=[N-].[Y]
InChIInChI=1S/C7H6N2O3S.Y/c1-4-2-3-5(13(10,11)12)7(9)6(4)8;/h2-3H,1H3,(H,10,11,12);/q-2;/p-1
InChIKeyKIOXXJBMEAWDLE-UHFFFAOYSA-M
MW286.10 g/mol
LogP0.39
Rot. Bonds1

About 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium

5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium (PubChem CID 59842010) has the molecular formula C7H5N2O3SY-3 and a molecular weight of 286.10 g/mol. Its IUPAC name is 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium.

Molecular Properties

Compound Name5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium
PubChem CID59842010
Molecular FormulaC7H5N2O3SY-3
Molecular Weight286.10 g/mol
Exact Mass285.91
IUPAC Name5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium
SMILESCC1=CC=C(S(=O)(=O)[O-])C(=[N-])C1=[N-].[Y]
InChIInChI=1S/C7H6N2O3S.Y/c1-4-2-3-5(13(10,11)12)7(9)6(4)8;/h2-3H,1H3,(H,10,11,12);/q-2;/p-1
InChIKeyKIOXXJBMEAWDLE-UHFFFAOYSA-M
XLogP0.39
TPSA101.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium?
The IUPAC name of 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium (CID 59842010) is 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium.
What is the SMILES notation for 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium?
The canonical SMILES for 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium is CC1=CC=C(S(=O)(=O)[O-])C(=[N-])C1=[N-].[Y].
What is the InChIKey of 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium?
The InChIKey is KIOXXJBMEAWDLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O3S.Y/c1-4-2-3-5(13(10,11)12)7(9)6(4)8;/h2-3H,1H3,(H,10,11,12);/q-2;/p-1.
What are the key properties of 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium?
5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium has a molecular weight of 286.10 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(azanidylidene)-4-methylcyclohexa-1,3-diene-1-sulfonate;yttrium is sourced from PubChem (CID 59842010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).