1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one

C15H17N3O — CID 123608232

IUPAC1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one
SMILES[C-]#[N+]c1ccc2c(c1)CC[C@@H](N1CCNCC1=O)C2
InChIInChI=1S/C15H17N3O/c1-16-13-4-2-12-9-14(5-3-11(12)8-13)18-7-6-17-10-15(18)19/h2,4,8,14,17H,3,5-7,9-10H2/t14-/m1/s1
InChIKeyNYAWDIVAPPNWCI-CQSZACIVSA-N
MW255.32 g/mol
LogP1.53
Rot. Bonds1

About 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one

1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one (PubChem CID 123608232) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one
PubChem CID123608232
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one
SMILES[C-]#[N+]c1ccc2c(c1)CC[C@@H](N1CCNCC1=O)C2
InChIInChI=1S/C15H17N3O/c1-16-13-4-2-12-9-14(5-3-11(12)8-13)18-7-6-17-10-15(18)19/h2,4,8,14,17H,3,5-7,9-10H2/t14-/m1/s1
InChIKeyNYAWDIVAPPNWCI-CQSZACIVSA-N
XLogP1.53
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.53
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-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one?
The IUPAC name of 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one (CID 123608232) is 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one.
What is the SMILES notation for 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one?
The canonical SMILES for 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one is [C-]#[N+]c1ccc2c(c1)CC[C@@H](N1CCNCC1=O)C2.
What is the InChIKey of 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one?
The InChIKey is NYAWDIVAPPNWCI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17N3O/c1-16-13-4-2-12-9-14(5-3-11(12)8-13)18-7-6-17-10-15(18)19/h2,4,8,14,17H,3,5-7,9-10H2/t14-/m1/s1.
What are the key properties of 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one?
1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one has a molecular weight of 255.32 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-isocyano-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one is sourced from PubChem (CID 123608232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).