aniline;methylbenzene;yttrium

C13H13NY-2 — CID 58340337

IUPACaniline;methylbenzene;yttrium
SMILESCc1cc[c-]cc1.Nc1cc[c-]cc1.[Y]
InChIInChI=1S/C7H7.C6H6N.Y/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;/h3-6H,1H3;2-5H,7H2;/q2*-1;
InChIKeyDGKDISKYAFOSBJ-UHFFFAOYSA-N
MW272.16 g/mol
LogP2.86
Rot. Bonds

About aniline;methylbenzene;yttrium

aniline;methylbenzene;yttrium (PubChem CID 58340337) has the molecular formula C13H13NY-2 and a molecular weight of 272.16 g/mol. Its IUPAC name is aniline;methylbenzene;yttrium.

Molecular Properties

Compound Nameaniline;methylbenzene;yttrium
PubChem CID58340337
Molecular FormulaC13H13NY-2
Molecular Weight272.16 g/mol
Exact Mass272.01
IUPAC Nameaniline;methylbenzene;yttrium
SMILESCc1cc[c-]cc1.Nc1cc[c-]cc1.[Y]
InChIInChI=1S/C7H7.C6H6N.Y/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;/h3-6H,1H3;2-5H,7H2;/q2*-1;
InChIKeyDGKDISKYAFOSBJ-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzo[7]annulen-7-amine
CID 19915662
3,6-Dimethylidenecyclohexa-1,4-diene-1,4-diamine
CID 21040582
(3E,5E)-6-fluoro-5-methylhepta-1,3,5-trien-3-amine
CID 89214934
(3Z)-N-fluoro-5-methylidenehepta-1,3-dien-2-amine
CID 143607824
(2Z,4E,5Z)-4-ethylidene-7-fluoroocta-2,5,7-trien-3-amine
CID 144654304
(3E,5Z)-7-fluoro-3-methylocta-1,3,5-trien-4-amine
CID 144879737
(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-amine
CID 145550655
(1Z,3Z)-1-(3-fluorocyclohexa-1,5-dien-1-yl)penta-1,3-diene-1,4-diamine
CID 147059226
(E,4Z)-4-(6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-amine
CID 170114213
(3Z)-3-ethylidene-5-fluoro-4-methylidenecyclohexa-1,5-dien-1-amine
CID 177202388
(3Z,5Z)-5-fluoro-4-methylhepta-1,3,5-trien-2-amine
CID 177314721
p-Toluidinchlorzink
CID 129645430

Frequently Asked Questions

What is the IUPAC name of aniline;methylbenzene;yttrium?
The IUPAC name of aniline;methylbenzene;yttrium (CID 58340337) is aniline;methylbenzene;yttrium.
What is the SMILES notation for aniline;methylbenzene;yttrium?
The canonical SMILES for aniline;methylbenzene;yttrium is Cc1cc[c-]cc1.Nc1cc[c-]cc1.[Y].
What is the InChIKey of aniline;methylbenzene;yttrium?
The InChIKey is DGKDISKYAFOSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7.C6H6N.Y/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;/h3-6H,1H3;2-5H,7H2;/q2*-1;.
What are the key properties of aniline;methylbenzene;yttrium?
aniline;methylbenzene;yttrium has a molecular weight of 272.16 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;methylbenzene;yttrium is sourced from PubChem (CID 58340337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).