7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

C9H9IN2O — CID 19067074

IUPAC7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1Nc2ncccc2CCC1I
InChIInChI=1S/C9H9IN2O/c10-7-4-3-6-2-1-5-11-8(6)12-9(7)13/h1-2,5,7H,3-4H2,(H,11,12,13)
InChIKeyHOOJIZFZTSLFGO-UHFFFAOYSA-N
MW288.09 g/mol
LogP1.77
Rot. Bonds

About 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (PubChem CID 19067074) has the molecular formula C9H9IN2O and a molecular weight of 288.09 g/mol. Its IUPAC name is 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
PubChem CID19067074
Molecular FormulaC9H9IN2O
Molecular Weight288.09 g/mol
Exact Mass287.98
IUPAC Name7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1Nc2ncccc2CCC1I
InChIInChI=1S/C9H9IN2O/c10-7-4-3-6-2-1-5-11-8(6)12-9(7)13/h1-2,5,7H,3-4H2,(H,11,12,13)
InChIKeyHOOJIZFZTSLFGO-UHFFFAOYSA-N
XLogP1.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The IUPAC name of 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (CID 19067074) is 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The canonical SMILES for 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is O=C1Nc2ncccc2CCC1I.
What is the InChIKey of 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The InChIKey is HOOJIZFZTSLFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O/c10-7-4-3-6-2-1-5-11-8(6)12-9(7)13/h1-2,5,7H,3-4H2,(H,11,12,13).
What are the key properties of 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one has a molecular weight of 288.09 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 19067074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).