CID 156722899

C8H13INO2- — CID 156722899

IUPAC—
SMILESCOC(=O)C1C2CCC1[I-]NC2
InChIInChI=1S/C8H13INO2/c1-12-8(11)7-5-2-3-6(7)9-10-4-5/h5-7,10H,2-4H2,1H3/q-1
InChIKeyZBCBBDRMCIMWJS-UHFFFAOYSA-N
MW282.10 g/mol
LogP-2.84
Rot. Bonds1

About CID 156722899

CID 156722899 (PubChem CID 156722899) has the molecular formula C8H13INO2- and a molecular weight of 282.10 g/mol.

Molecular Properties

Compound NameCID 156722899
PubChem CID156722899
Molecular FormulaC8H13INO2-
Molecular Weight282.10 g/mol
Exact Mass282.00
IUPAC Name—
SMILESCOC(=O)C1C2CCC1[I-]NC2
InChIInChI=1S/C8H13INO2/c1-12-8(11)7-5-2-3-6(7)9-10-4-5/h5-7,10H,2-4H2,1H3/q-1
InChIKeyZBCBBDRMCIMWJS-UHFFFAOYSA-N
XLogP-2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 5-2.84
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-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 129430636
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl (3R,4R)-4-cyclopropylpyrrolidine-3-carboxylate;hydrochloride
CID 155905262
methyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 91825878
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate
CID 170906172
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 134934568
methyl 3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride
CID 118235868

Frequently Asked Questions

What is the IUPAC name of CID 156722899?
The IUPAC name of CID 156722899 (CID 156722899) is not available.
What is the SMILES notation for CID 156722899?
The canonical SMILES for CID 156722899 is COC(=O)C1C2CCC1[I-]NC2.
What is the InChIKey of CID 156722899?
The InChIKey is ZBCBBDRMCIMWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13INO2/c1-12-8(11)7-5-2-3-6(7)9-10-4-5/h5-7,10H,2-4H2,1H3/q-1.
What are the key properties of CID 156722899?
CID 156722899 has a molecular weight of 282.10 g/mol, XLogP of -2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156722899 is sourced from PubChem (CID 156722899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).