CID 59456719

C9H8N2O4 — CID 59456719

IUPAC—
SMILESO=C1CN([CH]C2[CH]O2)C(=O)N1[CH]C1[CH]O1
InChIInChI=1S/C9H8N2O4/c12-8-3-10(1-6-4-14-6)9(13)11(8)2-7-5-15-7/h1-2,4-7H,3H2
InChIKeyYDMONYWHQVBPGX-UHFFFAOYSA-N
MW208.17 g/mol
LogP-0.30
Rot. Bonds4

About CID 59456719

CID 59456719 (PubChem CID 59456719) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol.

Molecular Properties

Compound NameCID 59456719
PubChem CID59456719
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name—
SMILESO=C1CN([CH]C2[CH]O2)C(=O)N1[CH]C1[CH]O1
InChIInChI=1S/C9H8N2O4/c12-8-3-10(1-6-4-14-6)9(13)11(8)2-7-5-15-7/h1-2,4-7H,3H2
InChIKeyYDMONYWHQVBPGX-UHFFFAOYSA-N
XLogP-0.30
TPSA65.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59456719?
The IUPAC name of CID 59456719 (CID 59456719) is not available.
What is the SMILES notation for CID 59456719?
The canonical SMILES for CID 59456719 is O=C1CN([CH]C2[CH]O2)C(=O)N1[CH]C1[CH]O1.
What is the InChIKey of CID 59456719?
The InChIKey is YDMONYWHQVBPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-8-3-10(1-6-4-14-6)9(13)11(8)2-7-5-15-7/h1-2,4-7H,3H2.
What are the key properties of CID 59456719?
CID 59456719 has a molecular weight of 208.17 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59456719 is sourced from PubChem (CID 59456719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).