CID 59074453

C9H12NO4 — CID 59074453

IUPAC—
SMILESCOC(=O)C1CCC(=O)N1[CH]C(C)=O
InChIInChI=1S/C9H12NO4/c1-6(11)5-10-7(9(13)14-2)3-4-8(10)12/h5,7H,3-4H2,1-2H3
InChIKeyVHZSUUUEISYCKU-UHFFFAOYSA-N
MW198.20 g/mol
LogP-0.10
Rot. Bonds3

About CID 59074453

CID 59074453 (PubChem CID 59074453) has the molecular formula C9H12NO4 and a molecular weight of 198.20 g/mol.

Molecular Properties

Compound NameCID 59074453
PubChem CID59074453
Molecular FormulaC9H12NO4
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name—
SMILESCOC(=O)C1CCC(=O)N1[CH]C(C)=O
InChIInChI=1S/C9H12NO4/c1-6(11)5-10-7(9(13)14-2)3-4-8(10)12/h5,7H,3-4H2,1-2H3
InChIKeyVHZSUUUEISYCKU-UHFFFAOYSA-N
XLogP-0.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 59074453?
The IUPAC name of CID 59074453 (CID 59074453) is not available.
What is the SMILES notation for CID 59074453?
The canonical SMILES for CID 59074453 is COC(=O)C1CCC(=O)N1[CH]C(C)=O.
What is the InChIKey of CID 59074453?
The InChIKey is VHZSUUUEISYCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO4/c1-6(11)5-10-7(9(13)14-2)3-4-8(10)12/h5,7H,3-4H2,1-2H3.
What are the key properties of CID 59074453?
CID 59074453 has a molecular weight of 198.20 g/mol, XLogP of -0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59074453 is sourced from PubChem (CID 59074453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).