(3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium

C14H13N2O2Y- — CID 58165869

IUPAC(3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium
SMILESCc1c(N)[c-]ccc1C(=O)c1cnoc1C1CC1.[Y]
InChIInChI=1S/C14H13N2O2.Y/c1-8-10(3-2-4-12(8)15)13(17)11-7-16-18-14(11)9-5-6-9;/h2-3,7,9H,5-6,15H2,1H3;/q-1;
InChIKeyJSESNEBHOSYJGD-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.47
Rot. Bonds3

About (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium

(3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium (PubChem CID 58165869) has the molecular formula C14H13N2O2Y- and a molecular weight of 330.18 g/mol. Its IUPAC name is (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium.

Molecular Properties

Compound Name(3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium
PubChem CID58165869
Molecular FormulaC14H13N2O2Y-
Molecular Weight330.18 g/mol
Exact Mass330.00
IUPAC Name(3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium
SMILESCc1c(N)[c-]ccc1C(=O)c1cnoc1C1CC1.[Y]
InChIInChI=1S/C14H13N2O2.Y/c1-8-10(3-2-4-12(8)15)13(17)11-7-16-18-14(11)9-5-6-9;/h2-3,7,9H,5-6,15H2,1H3;/q-1;
InChIKeyJSESNEBHOSYJGD-UHFFFAOYSA-N
XLogP2.47
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium?
The IUPAC name of (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium (CID 58165869) is (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium.
What is the SMILES notation for (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium?
The canonical SMILES for (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium is Cc1c(N)[c-]ccc1C(=O)c1cnoc1C1CC1.[Y].
What is the InChIKey of (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium?
The InChIKey is JSESNEBHOSYJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2O2.Y/c1-8-10(3-2-4-12(8)15)13(17)11-7-16-18-14(11)9-5-6-9;/h2-3,7,9H,5-6,15H2,1H3;/q-1;.
What are the key properties of (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium?
(3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium has a molecular weight of 330.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylbenzene-4-id-1-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone;yttrium is sourced from PubChem (CID 58165869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).