8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium

C12H17N2O2Y- — CID 59960662

IUPAC8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium
SMILES[CH2-]CCN1CCC(O)c2c(ccn2C)C1=O.[Y]
InChIInChI=1S/C12H17N2O2.Y/c1-3-6-14-8-5-10(15)11-9(12(14)16)4-7-13(11)2;/h4,7,10,15H,1,3,5-6,8H2,2H3;/q-1;
InChIKeyMMNCZSDJLULHKF-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.13
Rot. Bonds2

About 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium

8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium (PubChem CID 59960662) has the molecular formula C12H17N2O2Y- and a molecular weight of 310.19 g/mol. Its IUPAC name is 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium.

Molecular Properties

Compound Name8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium
PubChem CID59960662
Molecular FormulaC12H17N2O2Y-
Molecular Weight310.19 g/mol
Exact Mass310.04
IUPAC Name8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium
SMILES[CH2-]CCN1CCC(O)c2c(ccn2C)C1=O.[Y]
InChIInChI=1S/C12H17N2O2.Y/c1-3-6-14-8-5-10(15)11-9(12(14)16)4-7-13(11)2;/h4,7,10,15H,1,3,5-6,8H2,2H3;/q-1;
InChIKeyMMNCZSDJLULHKF-UHFFFAOYSA-N
XLogP1.13
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium?
The IUPAC name of 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium (CID 59960662) is 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium.
What is the SMILES notation for 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium?
The canonical SMILES for 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium is [CH2-]CCN1CCC(O)c2c(ccn2C)C1=O.[Y].
What is the InChIKey of 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium?
The InChIKey is MMNCZSDJLULHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O2.Y/c1-3-6-14-8-5-10(15)11-9(12(14)16)4-7-13(11)2;/h4,7,10,15H,1,3,5-6,8H2,2H3;/q-1;.
What are the key properties of 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium?
8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium has a molecular weight of 310.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one;yttrium is sourced from PubChem (CID 59960662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).