CID 163561977

C14H12IN4O- — CID 163561977

IUPAC—
SMILESNc1nccc(-c2c3n(c4ccccc24)CCO[I-]3)n1
InChIInChI=1S/C14H12IN4O/c16-14-17-6-5-10(18-14)12-9-3-1-2-4-11(9)19-7-8-20-15-13(12)19/h1-6H,7-8H2,(H2,16,17,18)/q-1
InChIKeyBXTGWMIPNMVWKV-UHFFFAOYSA-N
MW379.18 g/mol
LogP-1.12
Rot. Bonds1

About CID 163561977

CID 163561977 (PubChem CID 163561977) has the molecular formula C14H12IN4O- and a molecular weight of 379.18 g/mol.

Molecular Properties

Compound NameCID 163561977
PubChem CID163561977
Molecular FormulaC14H12IN4O-
Molecular Weight379.18 g/mol
Exact Mass379.01
IUPAC Name—
SMILESNc1nccc(-c2c3n(c4ccccc24)CCO[I-]3)n1
InChIInChI=1S/C14H12IN4O/c16-14-17-6-5-10(18-14)12-9-3-1-2-4-11(9)19-7-8-20-15-13(12)19/h1-6H,7-8H2,(H2,16,17,18)/q-1
InChIKeyBXTGWMIPNMVWKV-UHFFFAOYSA-N
XLogP-1.12
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 163561977 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 163561977?
The IUPAC name of CID 163561977 (CID 163561977) is not available.
What is the SMILES notation for CID 163561977?
The canonical SMILES for CID 163561977 is Nc1nccc(-c2c3n(c4ccccc24)CCO[I-]3)n1.
What is the InChIKey of CID 163561977?
The InChIKey is BXTGWMIPNMVWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN4O/c16-14-17-6-5-10(18-14)12-9-3-1-2-4-11(9)19-7-8-20-15-13(12)19/h1-6H,7-8H2,(H2,16,17,18)/q-1.
What are the key properties of CID 163561977?
CID 163561977 has a molecular weight of 379.18 g/mol, XLogP of -1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163561977 is sourced from PubChem (CID 163561977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).