CID 163530000

C10H13INO2- — CID 163530000

IUPAC—
SMILESO=C1CC2(CO1)CC1CC2CC12N[I-]2
InChIInChI=1S/C10H13INO2/c13-8-4-9(5-14-8)2-7-1-6(9)3-10(7)11-12-10/h6-7,12H,1-5H2/q-1
InChIKeyIGTYATOHXNLXHX-UHFFFAOYSA-N
MW306.12 g/mol
LogP-2.35
Rot. Bonds

About CID 163530000

CID 163530000 (PubChem CID 163530000) has the molecular formula C10H13INO2- and a molecular weight of 306.12 g/mol.

Molecular Properties

Compound NameCID 163530000
PubChem CID163530000
Molecular FormulaC10H13INO2-
Molecular Weight306.12 g/mol
Exact Mass306.00
IUPAC Name—
SMILESO=C1CC2(CO1)CC1CC2CC12N[I-]2
InChIInChI=1S/C10H13INO2/c13-8-4-9(5-14-8)2-7-1-6(9)3-10(7)11-12-10/h6-7,12H,1-5H2/q-1
InChIKeyIGTYATOHXNLXHX-UHFFFAOYSA-N
XLogP-2.35
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of CID 163530000?
The IUPAC name of CID 163530000 (CID 163530000) is not available.
What is the SMILES notation for CID 163530000?
The canonical SMILES for CID 163530000 is O=C1CC2(CO1)CC1CC2CC12N[I-]2.
What is the InChIKey of CID 163530000?
The InChIKey is IGTYATOHXNLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13INO2/c13-8-4-9(5-14-8)2-7-1-6(9)3-10(7)11-12-10/h6-7,12H,1-5H2/q-1.
What are the key properties of CID 163530000?
CID 163530000 has a molecular weight of 306.12 g/mol, XLogP of -2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163530000 is sourced from PubChem (CID 163530000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).