CID 58998125

C9H14N2O2 — CID 58998125

IUPAC—
SMILES[CH]NC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C9H14N2O2/c1-10-9(12)3-2-4-11-5-7-13-8-6-11/h1-3H,4-8H2,(H,10,12)/b3-2+
InChIKeyRGGQKVMUHIIGNT-NSCUHMNNSA-N
MW182.22 g/mol
LogP-0.34
Rot. Bonds3

About CID 58998125

CID 58998125 (PubChem CID 58998125) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol.

Molecular Properties

Compound NameCID 58998125
PubChem CID58998125
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name—
SMILES[CH]NC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C9H14N2O2/c1-10-9(12)3-2-4-11-5-7-13-8-6-11/h1-3H,4-8H2,(H,10,12)/b3-2+
InChIKeyRGGQKVMUHIIGNT-NSCUHMNNSA-N
XLogP-0.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 58998125 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58998125?
The IUPAC name of CID 58998125 (CID 58998125) is not available.
What is the SMILES notation for CID 58998125?
The canonical SMILES for CID 58998125 is [CH]NC(=O)/C=C/CN1CCOCC1.
What is the InChIKey of CID 58998125?
The InChIKey is RGGQKVMUHIIGNT-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-10-9(12)3-2-4-11-5-7-13-8-6-11/h1-3H,4-8H2,(H,10,12)/b3-2+.
What are the key properties of CID 58998125?
CID 58998125 has a molecular weight of 182.22 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58998125 is sourced from PubChem (CID 58998125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).