CID 163561884

C4H11IN2O2 — CID 163561884

IUPAC—
SMILESC[NH+]([O-])CCC[N+](=O)[IH-]
InChIInChI=1S/C4H10IN2O2/c1-6(8)3-2-4-7(5)9/h6H,2-4H2,1H3
InChIKeyOBDOUZXAJFTNEG-UHFFFAOYSA-N
MW246.05 g/mol
LogP-4.63
Rot. Bonds4

About CID 163561884

CID 163561884 (PubChem CID 163561884) has the molecular formula C4H11IN2O2 and a molecular weight of 246.05 g/mol.

Molecular Properties

Compound NameCID 163561884
PubChem CID163561884
Molecular FormulaC4H11IN2O2
Molecular Weight246.05 g/mol
Exact Mass245.99
IUPAC Name—
SMILESC[NH+]([O-])CCC[N+](=O)[IH-]
InChIInChI=1S/C4H10IN2O2/c1-6(8)3-2-4-7(5)9/h6H,2-4H2,1H3
InChIKeyOBDOUZXAJFTNEG-UHFFFAOYSA-N
XLogP-4.63
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 5-4.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 163561884 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 163561884?
The IUPAC name of CID 163561884 (CID 163561884) is not available.
What is the SMILES notation for CID 163561884?
The canonical SMILES for CID 163561884 is C[NH+]([O-])CCC[N+](=O)[IH-].
What is the InChIKey of CID 163561884?
The InChIKey is OBDOUZXAJFTNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10IN2O2/c1-6(8)3-2-4-7(5)9/h6H,2-4H2,1H3.
What are the key properties of CID 163561884?
CID 163561884 has a molecular weight of 246.05 g/mol, XLogP of -4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163561884 is sourced from PubChem (CID 163561884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).