CID 152806289

C13H14I2NO3- — CID 152806289

IUPAC—
SMILESCC(I)(C(=O)Oc1ccc2c(c1)CCCO2)C1N[I-]1
InChIInChI=1S/C13H14I2NO3/c1-13(14,11-15-16-11)12(17)19-9-4-5-10-8(7-9)3-2-6-18-10/h4-5,7,11,16H,2-3,6H2,1H3/q-1
InChIKeyFBRDQJYBSLHRNN-UHFFFAOYSA-N
MW486.07 g/mol
LogP-0.96
Rot. Bonds3

About CID 152806289

CID 152806289 (PubChem CID 152806289) has the molecular formula C13H14I2NO3- and a molecular weight of 486.07 g/mol.

Molecular Properties

Compound NameCID 152806289
PubChem CID152806289
Molecular FormulaC13H14I2NO3-
Molecular Weight486.07 g/mol
Exact Mass485.91
IUPAC Name—
SMILESCC(I)(C(=O)Oc1ccc2c(c1)CCCO2)C1N[I-]1
InChIInChI=1S/C13H14I2NO3/c1-13(14,11-15-16-11)12(17)19-9-4-5-10-8(7-9)3-2-6-18-10/h4-5,7,11,16H,2-3,6H2,1H3/q-1
InChIKeyFBRDQJYBSLHRNN-UHFFFAOYSA-N
XLogP-0.96
TPSA57.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.07
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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3-(3,4-dihydro-2H-chromen-6-yloxy)-N,N-dimethylpropanamide
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1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
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3,4-dihydro-1,2-benzodioxin-6-yl acetate
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3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate
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3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
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4-(3,4-dihydro-2H-chromen-6-yloxy)piperidine
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[(2S)-2-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 70832915

Frequently Asked Questions

What is the IUPAC name of CID 152806289?
The IUPAC name of CID 152806289 (CID 152806289) is not available.
What is the SMILES notation for CID 152806289?
The canonical SMILES for CID 152806289 is CC(I)(C(=O)Oc1ccc2c(c1)CCCO2)C1N[I-]1.
What is the InChIKey of CID 152806289?
The InChIKey is FBRDQJYBSLHRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I2NO3/c1-13(14,11-15-16-11)12(17)19-9-4-5-10-8(7-9)3-2-6-18-10/h4-5,7,11,16H,2-3,6H2,1H3/q-1.
What are the key properties of CID 152806289?
CID 152806289 has a molecular weight of 486.07 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152806289 is sourced from PubChem (CID 152806289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).