1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium

C15H19N2O2Re- — CID 177057057

IUPAC1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium
SMILESC[C-]1C=C(C(C)C)C=CC(N2CCC(=O)NC2=O)=C1.[Re]
InChIInChI=1S/C15H19N2O2.Re/c1-10(2)12-4-5-13(9-11(3)8-12)17-7-6-14(18)16-15(17)19;/h4-5,8-10H,6-7H2,1-3H3,(H,16,18,19);/q-1;
InChIKeyFROLELSOZRQNGR-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.56
Rot. Bonds2

About 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium

1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium (PubChem CID 177057057) has the molecular formula C15H19N2O2Re- and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium.

Molecular Properties

Compound Name1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium
PubChem CID177057057
Molecular FormulaC15H19N2O2Re-
Molecular Weight445.54 g/mol
Exact Mass446.10
IUPAC Name1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium
SMILESC[C-]1C=C(C(C)C)C=CC(N2CCC(=O)NC2=O)=C1.[Re]
InChIInChI=1S/C15H19N2O2.Re/c1-10(2)12-4-5-13(9-11(3)8-12)17-7-6-14(18)16-15(17)19;/h4-5,8-10H,6-7H2,1-3H3,(H,16,18,19);/q-1;
InChIKeyFROLELSOZRQNGR-UHFFFAOYSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium?
The IUPAC name of 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium (CID 177057057) is 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium.
What is the SMILES notation for 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium?
The canonical SMILES for 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium is C[C-]1C=C(C(C)C)C=CC(N2CCC(=O)NC2=O)=C1.[Re].
What is the InChIKey of 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium?
The InChIKey is FROLELSOZRQNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O2.Re/c1-10(2)12-4-5-13(9-11(3)8-12)17-7-6-14(18)16-15(17)19;/h4-5,8-10H,6-7H2,1-3H3,(H,16,18,19);/q-1;.
What are the key properties of 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium?
1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium has a molecular weight of 445.54 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-1,3-diazinane-2,4-dione;rhenium is sourced from PubChem (CID 177057057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).