CID 163524429

C10H14IN2- — CID 163524429

IUPAC—
SMILESc1ccc(CN2CCNC[I-]2)cc1
InChIInChI=1S/C10H14IN2/c1-2-4-10(5-3-1)8-13-7-6-12-9-11-13/h1-5,12H,6-9H2/q-1
InChIKeyXTIDFIBOWCGDQQ-UHFFFAOYSA-N
MW289.14 g/mol
LogP-1.95
Rot. Bonds2

About CID 163524429

CID 163524429 (PubChem CID 163524429) has the molecular formula C10H14IN2- and a molecular weight of 289.14 g/mol.

Molecular Properties

Compound NameCID 163524429
PubChem CID163524429
Molecular FormulaC10H14IN2-
Molecular Weight289.14 g/mol
Exact Mass289.02
IUPAC Name—
SMILESc1ccc(CN2CCNC[I-]2)cc1
InChIInChI=1S/C10H14IN2/c1-2-4-10(5-3-1)8-13-7-6-12-9-11-13/h1-5,12H,6-9H2/q-1
InChIKeyXTIDFIBOWCGDQQ-UHFFFAOYSA-N
XLogP-1.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163524429?
The IUPAC name of CID 163524429 (CID 163524429) is not available.
What is the SMILES notation for CID 163524429?
The canonical SMILES for CID 163524429 is c1ccc(CN2CCNC[I-]2)cc1.
What is the InChIKey of CID 163524429?
The InChIKey is XTIDFIBOWCGDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN2/c1-2-4-10(5-3-1)8-13-7-6-12-9-11-13/h1-5,12H,6-9H2/q-1.
What are the key properties of CID 163524429?
CID 163524429 has a molecular weight of 289.14 g/mol, XLogP of -1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163524429 is sourced from PubChem (CID 163524429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).