CID 163514613

C8H13IN- — CID 163514613

IUPAC—
SMILESC1CCC2CC[I-]N=C2C1
InChIInChI=1S/C8H13IN/c1-2-4-8-7(3-1)5-6-9-10-8/h7H,1-6H2/q-1
InChIKeyVRLJTHUGOABSCO-UHFFFAOYSA-N
MW250.10 g/mol
LogP-0.97
Rot. Bonds

About CID 163514613

CID 163514613 (PubChem CID 163514613) has the molecular formula C8H13IN- and a molecular weight of 250.10 g/mol.

Molecular Properties

Compound NameCID 163514613
PubChem CID163514613
Molecular FormulaC8H13IN-
Molecular Weight250.10 g/mol
Exact Mass250.01
IUPAC Name—
SMILESC1CCC2CC[I-]N=C2C1
InChIInChI=1S/C8H13IN/c1-2-4-8-7(3-1)5-6-9-10-8/h7H,1-6H2/q-1
InChIKeyVRLJTHUGOABSCO-UHFFFAOYSA-N
XLogP-0.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-phenyl-5,5a,6,7,8,9-hexahydro-4H-1,2-benzodiazepine
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3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one
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2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
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2-cycloheptyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478648
4,5,6,7-tetrahydro-3aH-indazol-2-ium
CID 173071862
3-cyclopentyl-4H-1,2-oxazol-5-one
CID 45099073
4a,5,6,7-tetrahydro-4H-cyclopenta[c]pyridazine
CID 91343493
2-cyclohexyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62191560
6-cyclopentyl-1,2,3,4,7,8,9,10-octahydrophenanthridine
CID 71384619
2,3a,4,5,6,7-hexahydroindazole-3-thione
CID 20788120

Frequently Asked Questions

What is the IUPAC name of CID 163514613?
The IUPAC name of CID 163514613 (CID 163514613) is not available.
What is the SMILES notation for CID 163514613?
The canonical SMILES for CID 163514613 is C1CCC2CC[I-]N=C2C1.
What is the InChIKey of CID 163514613?
The InChIKey is VRLJTHUGOABSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN/c1-2-4-8-7(3-1)5-6-9-10-8/h7H,1-6H2/q-1.
What are the key properties of CID 163514613?
CID 163514613 has a molecular weight of 250.10 g/mol, XLogP of -0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163514613 is sourced from PubChem (CID 163514613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).