5,5-dimethyl-3-propylazepine-2-carbonyl iodide

C12H16INO — CID 163769429

IUPAC5,5-dimethyl-3-propylazepine-2-carbonyl iodide
SMILESCCCC1=CC(C)(C)C=CN=C1C(=O)I
InChIInChI=1S/C12H16INO/c1-4-5-9-8-12(2,3)6-7-14-10(9)11(13)15/h6-8H,4-5H2,1-3H3
InChIKeyMFDIKIJNFSEQAM-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.67
Rot. Bonds3

About 5,5-dimethyl-3-propylazepine-2-carbonyl iodide

5,5-dimethyl-3-propylazepine-2-carbonyl iodide (PubChem CID 163769429) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is 5,5-dimethyl-3-propylazepine-2-carbonyl iodide.

Molecular Properties

Compound Name5,5-dimethyl-3-propylazepine-2-carbonyl iodide
PubChem CID163769429
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name5,5-dimethyl-3-propylazepine-2-carbonyl iodide
SMILESCCCC1=CC(C)(C)C=CN=C1C(=O)I
InChIInChI=1S/C12H16INO/c1-4-5-9-8-12(2,3)6-7-14-10(9)11(13)15/h6-8H,4-5H2,1-3H3
InChIKeyMFDIKIJNFSEQAM-UHFFFAOYSA-N
XLogP3.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-propylazepine-2-carbonyl iodide?
The IUPAC name of 5,5-dimethyl-3-propylazepine-2-carbonyl iodide (CID 163769429) is 5,5-dimethyl-3-propylazepine-2-carbonyl iodide.
What is the SMILES notation for 5,5-dimethyl-3-propylazepine-2-carbonyl iodide?
The canonical SMILES for 5,5-dimethyl-3-propylazepine-2-carbonyl iodide is CCCC1=CC(C)(C)C=CN=C1C(=O)I.
What is the InChIKey of 5,5-dimethyl-3-propylazepine-2-carbonyl iodide?
The InChIKey is MFDIKIJNFSEQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c1-4-5-9-8-12(2,3)6-7-14-10(9)11(13)15/h6-8H,4-5H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-propylazepine-2-carbonyl iodide?
5,5-dimethyl-3-propylazepine-2-carbonyl iodide has a molecular weight of 317.17 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-propylazepine-2-carbonyl iodide is sourced from PubChem (CID 163769429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).