aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium

C16H15N3Y-2 — CID 59044079

IUPACaniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium
SMILESC/C=C/c1n[nH]c2c[c-]ccc12.Nc1c[c-]ccc1.[Y]
InChIInChI=1S/C10H9N2.C6H6N.Y/c1-2-5-9-8-6-3-4-7-10(8)12-11-9;7-6-4-2-1-3-5-6;/h2-3,5-7H,1H3,(H,11,12);1-2,4-5H,7H2;/q2*-1;/b5-2+;;
InChIKeyNHOIOFJQBXOWIQ-OPIVVEOKSA-N
MW338.22 g/mol
LogP3.46
Rot. Bonds1

About aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium

aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium (PubChem CID 59044079) has the molecular formula C16H15N3Y-2 and a molecular weight of 338.22 g/mol. Its IUPAC name is aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium.

Molecular Properties

Compound Nameaniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium
PubChem CID59044079
Molecular FormulaC16H15N3Y-2
Molecular Weight338.22 g/mol
Exact Mass338.03
IUPAC Nameaniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium
SMILESC/C=C/c1n[nH]c2c[c-]ccc12.Nc1c[c-]ccc1.[Y]
InChIInChI=1S/C10H9N2.C6H6N.Y/c1-2-5-9-8-6-3-4-7-10(8)12-11-9;7-6-4-2-1-3-5-6;/h2-3,5-7H,1H3,(H,11,12);1-2,4-5H,7H2;/q2*-1;/b5-2+;;
InChIKeyNHOIOFJQBXOWIQ-OPIVVEOKSA-N
XLogP3.46
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium?
The IUPAC name of aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium (CID 59044079) is aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium.
What is the SMILES notation for aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium?
The canonical SMILES for aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium is C/C=C/c1n[nH]c2c[c-]ccc12.Nc1c[c-]ccc1.[Y].
What is the InChIKey of aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium?
The InChIKey is NHOIOFJQBXOWIQ-OPIVVEOKSA-N. The full InChI is InChI=1S/C10H9N2.C6H6N.Y/c1-2-5-9-8-6-3-4-7-10(8)12-11-9;7-6-4-2-1-3-5-6;/h2-3,5-7H,1H3,(H,11,12);1-2,4-5H,7H2;/q2*-1;/b5-2+;;.
What are the key properties of aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium?
aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium has a molecular weight of 338.22 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3-[(E)-prop-1-enyl]-1,6-dihydroindazol-6-ide;yttrium is sourced from PubChem (CID 59044079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).