CID 131887032

C12H15LiNO3 — CID 131887032

IUPAC—
SMILESO=C(O)c1ccccc1CN1CCOCC1.[Li]
InChIInChI=1S/C12H15NO3.Li/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);
InChIKeyMTBHWJHBEHWKOL-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.84
Rot. Bonds3

About CID 131887032

CID 131887032 (PubChem CID 131887032) has the molecular formula C12H15LiNO3 and a molecular weight of 228.20 g/mol.

Molecular Properties

Compound NameCID 131887032
PubChem CID131887032
Molecular FormulaC12H15LiNO3
Molecular Weight228.20 g/mol
Exact Mass228.12
IUPAC Name—
SMILESO=C(O)c1ccccc1CN1CCOCC1.[Li]
InChIInChI=1S/C12H15NO3.Li/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);
InChIKeyMTBHWJHBEHWKOL-UHFFFAOYSA-N
XLogP0.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 131887032?
The IUPAC name of CID 131887032 (CID 131887032) is not available.
What is the SMILES notation for CID 131887032?
The canonical SMILES for CID 131887032 is O=C(O)c1ccccc1CN1CCOCC1.[Li].
What is the InChIKey of CID 131887032?
The InChIKey is MTBHWJHBEHWKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.Li/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);.
What are the key properties of CID 131887032?
CID 131887032 has a molecular weight of 228.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131887032 is sourced from PubChem (CID 131887032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).