CID 146169311

C8H12NO3 — CID 146169311

IUPAC—
SMILESCC1(C)C(=O)C(=O)C(C)(C)N1[O]
InChIInChI=1S/C8H12NO3/c1-7(2)5(10)6(11)8(3,4)9(7)12/h1-4H3
InChIKeyDPLNKMLSPIWCCC-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.34
Rot. Bonds

About CID 146169311

CID 146169311 (PubChem CID 146169311) has the molecular formula C8H12NO3 and a molecular weight of 170.19 g/mol.

Molecular Properties

Compound NameCID 146169311
PubChem CID146169311
Molecular FormulaC8H12NO3
Molecular Weight170.19 g/mol
Exact Mass170.08
IUPAC Name—
SMILESCC1(C)C(=O)C(=O)C(C)(C)N1[O]
InChIInChI=1S/C8H12NO3/c1-7(2)5(10)6(11)8(3,4)9(7)12/h1-4H3
InChIKeyDPLNKMLSPIWCCC-UHFFFAOYSA-N
XLogP0.34
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 146169311?
The IUPAC name of CID 146169311 (CID 146169311) is not available.
What is the SMILES notation for CID 146169311?
The canonical SMILES for CID 146169311 is CC1(C)C(=O)C(=O)C(C)(C)N1[O].
What is the InChIKey of CID 146169311?
The InChIKey is DPLNKMLSPIWCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO3/c1-7(2)5(10)6(11)8(3,4)9(7)12/h1-4H3.
What are the key properties of CID 146169311?
CID 146169311 has a molecular weight of 170.19 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146169311 is sourced from PubChem (CID 146169311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).