CID 58351716

C12H16N2O2 — CID 58351716

IUPAC—
SMILESCC1(C)CC(OC#N)CC(C)([C]N=C=O)C1
InChIInChI=1S/C12H16N2O2/c1-11(2)4-10(16-8-13)5-12(3,6-11)7-14-9-15/h10H,4-6H2,1-3H3
InChIKeyRNLHWYREIIPSOZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.44
Rot. Bonds3

About CID 58351716

CID 58351716 (PubChem CID 58351716) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol.

Molecular Properties

Compound NameCID 58351716
PubChem CID58351716
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name—
SMILESCC1(C)CC(OC#N)CC(C)([C]N=C=O)C1
InChIInChI=1S/C12H16N2O2/c1-11(2)4-10(16-8-13)5-12(3,6-11)7-14-9-15/h10H,4-6H2,1-3H3
InChIKeyRNLHWYREIIPSOZ-UHFFFAOYSA-N
XLogP2.44
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58351716?
The IUPAC name of CID 58351716 (CID 58351716) is not available.
What is the SMILES notation for CID 58351716?
The canonical SMILES for CID 58351716 is CC1(C)CC(OC#N)CC(C)([C]N=C=O)C1.
What is the InChIKey of CID 58351716?
The InChIKey is RNLHWYREIIPSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-11(2)4-10(16-8-13)5-12(3,6-11)7-14-9-15/h10H,4-6H2,1-3H3.
What are the key properties of CID 58351716?
CID 58351716 has a molecular weight of 220.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58351716 is sourced from PubChem (CID 58351716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).