CID 58631427

C14H16NY- — CID 58631427

IUPAC—
SMILESC/N=C1\[C@@H]2CC[C@H]1Cc1c[c-]ccc1C2.[Y]
InChIInChI=1S/C14H16N.Y/c1-15-14-12-6-7-13(14)9-11-5-3-2-4-10(11)8-12;/h2,4-5,12-13H,6-9H2,1H3;/q-1;/b15-14+;/t12-,13+;/m1./s1
InChIKeyHXENMSVEPAPVJK-UTWUTWRFSA-N
MW287.19 g/mol
LogP2.68
Rot. Bonds

About CID 58631427

CID 58631427 (PubChem CID 58631427) has the molecular formula C14H16NY- and a molecular weight of 287.19 g/mol.

Molecular Properties

Compound NameCID 58631427
PubChem CID58631427
Molecular FormulaC14H16NY-
Molecular Weight287.19 g/mol
Exact Mass287.03
IUPAC Name—
SMILESC/N=C1\[C@@H]2CC[C@H]1Cc1c[c-]ccc1C2.[Y]
InChIInChI=1S/C14H16N.Y/c1-15-14-12-6-7-13(14)9-11-5-3-2-4-10(11)8-12;/h2,4-5,12-13H,6-9H2,1H3;/q-1;/b15-14+;/t12-,13+;/m1./s1
InChIKeyHXENMSVEPAPVJK-UTWUTWRFSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58631427?
The IUPAC name of CID 58631427 (CID 58631427) is not available.
What is the SMILES notation for CID 58631427?
The canonical SMILES for CID 58631427 is C/N=C1\[C@@H]2CC[C@H]1Cc1c[c-]ccc1C2.[Y].
What is the InChIKey of CID 58631427?
The InChIKey is HXENMSVEPAPVJK-UTWUTWRFSA-N. The full InChI is InChI=1S/C14H16N.Y/c1-15-14-12-6-7-13(14)9-11-5-3-2-4-10(11)8-12;/h2,4-5,12-13H,6-9H2,1H3;/q-1;/b15-14+;/t12-,13+;/m1./s1.
What are the key properties of CID 58631427?
CID 58631427 has a molecular weight of 287.19 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58631427 is sourced from PubChem (CID 58631427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).