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

C9H8BrIN2O — CID 156500271

IUPAC3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1Nc2ncc(Br)cc2CCC1I
InChIInChI=1S/C9H8BrIN2O/c10-6-3-5-1-2-7(11)9(14)13-8(5)12-4-6/h3-4,7H,1-2H2,(H,12,13,14)
InChIKeyCEDVVFTWFUBXGG-UHFFFAOYSA-N
MW366.98 g/mol
LogP2.53
Rot. Bonds

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

3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (PubChem CID 156500271) has the molecular formula C9H8BrIN2O and a molecular weight of 366.98 g/mol. Its IUPAC name is 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
PubChem CID156500271
Molecular FormulaC9H8BrIN2O
Molecular Weight366.98 g/mol
Exact Mass365.89
IUPAC Name3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESO=C1Nc2ncc(Br)cc2CCC1I
InChIInChI=1S/C9H8BrIN2O/c10-6-3-5-1-2-7(11)9(14)13-8(5)12-4-6/h3-4,7H,1-2H2,(H,12,13,14)
InChIKeyCEDVVFTWFUBXGG-UHFFFAOYSA-N
XLogP2.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.98
LogP ≤ 52.53
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 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The IUPAC name of 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (CID 156500271) is 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The canonical SMILES for 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is O=C1Nc2ncc(Br)cc2CCC1I.
What is the InChIKey of 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The InChIKey is CEDVVFTWFUBXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIN2O/c10-6-3-5-1-2-7(11)9(14)13-8(5)12-4-6/h3-4,7H,1-2H2,(H,12,13,14).
What are the key properties of 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one has a molecular weight of 366.98 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-iodo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 156500271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).