CID 59967642

C7H8N3O4 — CID 59967642

IUPAC—
SMILES[CH2]ON=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C7H8N3O4/c1-9-5(11)4(8-14-3)6(12)10(2)7(9)13/h3H2,1-2H3
InChIKeyGAKADEKSXDXRSG-UHFFFAOYSA-N
MW198.16 g/mol
LogP-0.80
Rot. Bonds1

About CID 59967642

CID 59967642 (PubChem CID 59967642) has the molecular formula C7H8N3O4 and a molecular weight of 198.16 g/mol.

Molecular Properties

Compound NameCID 59967642
PubChem CID59967642
Molecular FormulaC7H8N3O4
Molecular Weight198.16 g/mol
Exact Mass198.05
IUPAC Name—
SMILES[CH2]ON=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C7H8N3O4/c1-9-5(11)4(8-14-3)6(12)10(2)7(9)13/h3H2,1-2H3
InChIKeyGAKADEKSXDXRSG-UHFFFAOYSA-N
XLogP-0.80
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_sixes(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59967642?
The IUPAC name of CID 59967642 (CID 59967642) is not available.
What is the SMILES notation for CID 59967642?
The canonical SMILES for CID 59967642 is [CH2]ON=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of CID 59967642?
The InChIKey is GAKADEKSXDXRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N3O4/c1-9-5(11)4(8-14-3)6(12)10(2)7(9)13/h3H2,1-2H3.
What are the key properties of CID 59967642?
CID 59967642 has a molecular weight of 198.16 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59967642 is sourced from PubChem (CID 59967642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).