CID 58331160

C9H14NO3 — CID 58331160

IUPAC—
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])C(C(=O)O)=CC(C)(C)[15N]1[O]
InChIInChI=1S/C9H14NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5H,1-4H3,(H,11,12)/i3D3,4D3,10+1
InChIKeyQILCUDCYZVIAQH-HYEKYSSMSA-N
MW191.24 g/mol
LogP1.22
Rot. Bonds3

About CID 58331160

CID 58331160 (PubChem CID 58331160) has the molecular formula C9H14NO3 and a molecular weight of 191.24 g/mol.

Molecular Properties

Compound NameCID 58331160
PubChem CID58331160
Molecular FormulaC9H14NO3
Molecular Weight191.24 g/mol
Exact Mass191.13
IUPAC Name—
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])C(C(=O)O)=CC(C)(C)[15N]1[O]
InChIInChI=1S/C9H14NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5H,1-4H3,(H,11,12)/i3D3,4D3,10+1
InChIKeyQILCUDCYZVIAQH-HYEKYSSMSA-N
XLogP1.22
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 58331160?
The IUPAC name of CID 58331160 (CID 58331160) is not available.
What is the SMILES notation for CID 58331160?
The canonical SMILES for CID 58331160 is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])C(C(=O)O)=CC(C)(C)[15N]1[O].
What is the InChIKey of CID 58331160?
The InChIKey is QILCUDCYZVIAQH-HYEKYSSMSA-N. The full InChI is InChI=1S/C9H14NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5H,1-4H3,(H,11,12)/i3D3,4D3,10+1.
What are the key properties of CID 58331160?
CID 58331160 has a molecular weight of 191.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58331160 is sourced from PubChem (CID 58331160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).