CID 59168566

C11H11N3O2 — CID 59168566

IUPAC—
SMILES[CH]C(=O)CNC#CNC#CNC(=O)C(=C)C
InChIInChI=1S/C11H11N3O2/c1-9(2)11(16)14-7-6-12-4-5-13-8-10(3)15/h3,12-13H,1,8H2,2H3,(H,14,16)
InChIKeyDTWAIEPOOZENJS-UHFFFAOYSA-N
MW217.23 g/mol
LogP-1.03
Rot. Bonds3

About CID 59168566

CID 59168566 (PubChem CID 59168566) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol.

Molecular Properties

Compound NameCID 59168566
PubChem CID59168566
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name—
SMILES[CH]C(=O)CNC#CNC#CNC(=O)C(=C)C
InChIInChI=1S/C11H11N3O2/c1-9(2)11(16)14-7-6-12-4-5-13-8-10(3)15/h3,12-13H,1,8H2,2H3,(H,14,16)
InChIKeyDTWAIEPOOZENJS-UHFFFAOYSA-N
XLogP-1.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59168566?
The IUPAC name of CID 59168566 (CID 59168566) is not available.
What is the SMILES notation for CID 59168566?
The canonical SMILES for CID 59168566 is [CH]C(=O)CNC#CNC#CNC(=O)C(=C)C.
What is the InChIKey of CID 59168566?
The InChIKey is DTWAIEPOOZENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-9(2)11(16)14-7-6-12-4-5-13-8-10(3)15/h3,12-13H,1,8H2,2H3,(H,14,16).
What are the key properties of CID 59168566?
CID 59168566 has a molecular weight of 217.23 g/mol, XLogP of -1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59168566 is sourced from PubChem (CID 59168566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).