CID 149339535

C9H14I2NO2- — CID 149339535

IUPAC—
SMILESCC1(OC(=O)C(I)C2N[I-]2)CCCC1
InChIInChI=1S/C9H14I2NO2/c1-9(4-2-3-5-9)14-8(13)6(10)7-11-12-7/h6-7,12H,2-5H2,1H3/q-1
InChIKeySPXLTCZRNUONLN-UHFFFAOYSA-N
MW422.02 g/mol
LogP-1.40
Rot. Bonds3

About CID 149339535

CID 149339535 (PubChem CID 149339535) has the molecular formula C9H14I2NO2- and a molecular weight of 422.02 g/mol.

Molecular Properties

Compound NameCID 149339535
PubChem CID149339535
Molecular FormulaC9H14I2NO2-
Molecular Weight422.02 g/mol
Exact Mass421.91
IUPAC Name—
SMILESCC1(OC(=O)C(I)C2N[I-]2)CCCC1
InChIInChI=1S/C9H14I2NO2/c1-9(4-2-3-5-9)14-8(13)6(10)7-11-12-7/h6-7,12H,2-5H2,1H3/q-1
InChIKeySPXLTCZRNUONLN-UHFFFAOYSA-N
XLogP-1.40
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 5-1.40
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 149339535?
The IUPAC name of CID 149339535 (CID 149339535) is not available.
What is the SMILES notation for CID 149339535?
The canonical SMILES for CID 149339535 is CC1(OC(=O)C(I)C2N[I-]2)CCCC1.
What is the InChIKey of CID 149339535?
The InChIKey is SPXLTCZRNUONLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14I2NO2/c1-9(4-2-3-5-9)14-8(13)6(10)7-11-12-7/h6-7,12H,2-5H2,1H3/q-1.
What are the key properties of CID 149339535?
CID 149339535 has a molecular weight of 422.02 g/mol, XLogP of -1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149339535 is sourced from PubChem (CID 149339535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).