6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole

C10H11IN2 — CID 163670973

IUPAC6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole
SMILESCc1nc2c([nH]1)C=CC(C)(I)C=C2
InChIInChI=1S/C10H11IN2/c1-7-12-8-3-5-10(2,11)6-4-9(8)13-7/h3-6H,1-2H3,(H,12,13)
InChIKeyJCMHTLYXMKNHEL-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.95
Rot. Bonds

About 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole

6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole (PubChem CID 163670973) has the molecular formula C10H11IN2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole
PubChem CID163670973
Molecular FormulaC10H11IN2
Molecular Weight286.12 g/mol
Exact Mass286.00
IUPAC Name6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole
SMILESCc1nc2c([nH]1)C=CC(C)(I)C=C2
InChIInChI=1S/C10H11IN2/c1-7-12-8-3-5-10(2,11)6-4-9(8)13-7/h3-6H,1-2H3,(H,12,13)
InChIKeyJCMHTLYXMKNHEL-UHFFFAOYSA-N
XLogP2.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.95
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole?
The IUPAC name of 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole (CID 163670973) is 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole.
What is the SMILES notation for 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole?
The canonical SMILES for 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole is Cc1nc2c([nH]1)C=CC(C)(I)C=C2.
What is the InChIKey of 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole?
The InChIKey is JCMHTLYXMKNHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2/c1-7-12-8-3-5-10(2,11)6-4-9(8)13-7/h3-6H,1-2H3,(H,12,13).
What are the key properties of 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole?
6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole has a molecular weight of 286.12 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2,6-dimethyl-1H-cyclohepta[d]imidazole is sourced from PubChem (CID 163670973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).