CID 135042482

C14H16LiNO2 — CID 135042482

IUPAC—
SMILESCC1(C)COC([C@@]2(C)O[C-]2c2ccccc2)=N1.[Li+]
InChIInChI=1S/C14H16NO2.Li/c1-13(2)9-16-12(15-13)14(3)11(17-14)10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;/q-1;+1/t14-;/m0./s1
InChIKeyNOLONKKVJADIGR-UQKRIMTDSA-N
MW237.23 g/mol
LogP-0.43
Rot. Bonds2

About CID 135042482

CID 135042482 (PubChem CID 135042482) has the molecular formula C14H16LiNO2 and a molecular weight of 237.23 g/mol.

Molecular Properties

Compound NameCID 135042482
PubChem CID135042482
Molecular FormulaC14H16LiNO2
Molecular Weight237.23 g/mol
Exact Mass237.13
IUPAC Name—
SMILESCC1(C)COC([C@@]2(C)O[C-]2c2ccccc2)=N1.[Li+]
InChIInChI=1S/C14H16NO2.Li/c1-13(2)9-16-12(15-13)14(3)11(17-14)10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;/q-1;+1/t14-;/m0./s1
InChIKeyNOLONKKVJADIGR-UQKRIMTDSA-N
XLogP-0.43
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135042482?
The IUPAC name of CID 135042482 (CID 135042482) is not available.
What is the SMILES notation for CID 135042482?
The canonical SMILES for CID 135042482 is CC1(C)COC([C@@]2(C)O[C-]2c2ccccc2)=N1.[Li+].
What is the InChIKey of CID 135042482?
The InChIKey is NOLONKKVJADIGR-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H16NO2.Li/c1-13(2)9-16-12(15-13)14(3)11(17-14)10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;/q-1;+1/t14-;/m0./s1.
What are the key properties of CID 135042482?
CID 135042482 has a molecular weight of 237.23 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135042482 is sourced from PubChem (CID 135042482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).