benzene;benzoic acid;indigane;yttrium

C13H13InO2Y-2 — CID 175404855

IUPACbenzene;benzoic acid;indigane;yttrium
SMILESO=C(O)c1cc[c-]cc1.[InH3].[Y].[c-]1ccccc1
InChIInChI=1S/C7H5O2.C6H5.In.Y.3H/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;;;;;/h2-5H,(H,8,9);1-5H;;;;;/q2*-1;;;;;
InChIKeyBWYYRJYJFFXQDI-UHFFFAOYSA-N
MW404.97 g/mol
LogP1.49
Rot. Bonds1

About benzene;benzoic acid;indigane;yttrium

benzene;benzoic acid;indigane;yttrium (PubChem CID 175404855) has the molecular formula C13H13InO2Y-2 and a molecular weight of 404.97 g/mol. Its IUPAC name is benzene;benzoic acid;indigane;yttrium.

Molecular Properties

Compound Namebenzene;benzoic acid;indigane;yttrium
PubChem CID175404855
Molecular FormulaC13H13InO2Y-2
Molecular Weight404.97 g/mol
Exact Mass404.90
IUPAC Namebenzene;benzoic acid;indigane;yttrium
SMILESO=C(O)c1cc[c-]cc1.[InH3].[Y].[c-]1ccccc1
InChIInChI=1S/C7H5O2.C6H5.In.Y.3H/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;;;;;/h2-5H,(H,8,9);1-5H;;;;;/q2*-1;;;;;
InChIKeyBWYYRJYJFFXQDI-UHFFFAOYSA-N
XLogP1.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;benzoic acid;indigane;yttrium?
The IUPAC name of benzene;benzoic acid;indigane;yttrium (CID 175404855) is benzene;benzoic acid;indigane;yttrium.
What is the SMILES notation for benzene;benzoic acid;indigane;yttrium?
The canonical SMILES for benzene;benzoic acid;indigane;yttrium is O=C(O)c1cc[c-]cc1.[InH3].[Y].[c-]1ccccc1.
What is the InChIKey of benzene;benzoic acid;indigane;yttrium?
The InChIKey is BWYYRJYJFFXQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5O2.C6H5.In.Y.3H/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;;;;;/h2-5H,(H,8,9);1-5H;;;;;/q2*-1;;;;;.
What are the key properties of benzene;benzoic acid;indigane;yttrium?
benzene;benzoic acid;indigane;yttrium has a molecular weight of 404.97 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzoic acid;indigane;yttrium is sourced from PubChem (CID 175404855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).