benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium

C13H13N2Y- — CID 59972132

IUPACbenzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium
SMILESCc1c[c-]ccc1N=[NH2+].[Y].[c-]1ccccc1
InChIInChI=1S/C7H7N2.C6H5.Y/c1-6-4-2-3-5-7(6)9-8;1-2-4-6-5-3-1;/h3-5,8H,1H3;1-5H;/q2*-1;/p+1
InChIKeyBLIGNZAFYONPAH-UHFFFAOYSA-O
MW286.17 g/mol
LogP2.12
Rot. Bonds1

About benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium

benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium (PubChem CID 59972132) has the molecular formula C13H13N2Y- and a molecular weight of 286.17 g/mol. Its IUPAC name is benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium.

Molecular Properties

Compound Namebenzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium
PubChem CID59972132
Molecular FormulaC13H13N2Y-
Molecular Weight286.17 g/mol
Exact Mass286.01
IUPAC Namebenzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium
SMILESCc1c[c-]ccc1N=[NH2+].[Y].[c-]1ccccc1
InChIInChI=1S/C7H7N2.C6H5.Y/c1-6-4-2-3-5-7(6)9-8;1-2-4-6-5-3-1;/h3-5,8H,1H3;1-5H;/q2*-1;/p+1
InChIKeyBLIGNZAFYONPAH-UHFFFAOYSA-O
XLogP2.12
TPSA37.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(Aminodiazenyl)-4-methylbenzene-6-ide;yttrium
CID 57641196
1-Azido-2,4-dimethylbenzene-3-ide;yttrium
CID 57880083
Bis(2-methylbenzene-4-id-1-amine);yttrium
CID 58340340
Bis(2-methylbenzene-5-id-1-amine);yttrium
CID 59620831
Methylbenzene;4-methylbenzene-6-id-1-amine;yttrium
CID 59809545
Aniline;1,4-dimethylbenzene-6-ide;yttrium
CID 59809548
CID 59943397
CID 59943397
[(3E,5Z)-octa-3,5-dien-4-yl]diazene
CID 89030933
[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]diazene
CID 89278503
[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]diazene
CID 89383863
[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]diazene
CID 89828458
[(2Z,4Z)-6-methylhepta-2,4,6-trien-2-yl]diazene
CID 118301966

Frequently Asked Questions

What is the IUPAC name of benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium?
The IUPAC name of benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium (CID 59972132) is benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium.
What is the SMILES notation for benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium?
The canonical SMILES for benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium is Cc1c[c-]ccc1N=[NH2+].[Y].[c-]1ccccc1.
What is the InChIKey of benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium?
The InChIKey is BLIGNZAFYONPAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7N2.C6H5.Y/c1-6-4-2-3-5-7(6)9-8;1-2-4-6-5-3-1;/h3-5,8H,1H3;1-5H;/q2*-1;/p+1.
What are the key properties of benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium?
benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium has a molecular weight of 286.17 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(2-methylbenzene-4-id-1-yl)iminoazanium;yttrium is sourced from PubChem (CID 59972132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).