5-iodo-6H-benzo[b][1,4]benzoxazepine

C13H10INO — CID 142383988

IUPAC5-iodo-6H-benzo[b][1,4]benzoxazepine
SMILESIN1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C13H10INO/c14-15-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H,9H2
InChIKeyDMKWWNGRZGMUSR-UHFFFAOYSA-N
MW323.13 g/mol
LogP4.15
Rot. Bonds

About 5-iodo-6H-benzo[b][1,4]benzoxazepine

5-iodo-6H-benzo[b][1,4]benzoxazepine (PubChem CID 142383988) has the molecular formula C13H10INO and a molecular weight of 323.13 g/mol. Its IUPAC name is 5-iodo-6H-benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name5-iodo-6H-benzo[b][1,4]benzoxazepine
PubChem CID142383988
Molecular FormulaC13H10INO
Molecular Weight323.13 g/mol
Exact Mass322.98
IUPAC Name5-iodo-6H-benzo[b][1,4]benzoxazepine
SMILESIN1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C13H10INO/c14-15-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H,9H2
InChIKeyDMKWWNGRZGMUSR-UHFFFAOYSA-N
XLogP4.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-iodophenoxazine
CID 89024147
11-methyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 102106575
5-pentyl-6H-benzo[b][1,4]benzoxazepine
CID 67833810
9H-xanthene
CID 7107
biphenylene;9H-xanthene
CID 69049558
8-iodo-8-azatetracyclo[14.5.0.02,7.010,15]henicosa-1(16),2,4,6,10,12,14-heptaene
CID 174304934
10-bromophenoxazine
CID 141423355
5-iodo-3,4-dihydro-2H-1,5-benzoxazepine
CID 145151129
3-naphthalen-1-yl-4H-1,3-benzoxazin-2-one
CID 67533600
9H-pyrazolo[5,1-b][1,3]benzoxazine
CID 134851058
5-(4,6-dimethoxypyrimidin-2-yl)-2-iodo-6H-benzo[b][1,4]benzoxazepine
CID 151110936
anthracene;9H-xanthene
CID 141402821

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6H-benzo[b][1,4]benzoxazepine?
The IUPAC name of 5-iodo-6H-benzo[b][1,4]benzoxazepine (CID 142383988) is 5-iodo-6H-benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 5-iodo-6H-benzo[b][1,4]benzoxazepine?
The canonical SMILES for 5-iodo-6H-benzo[b][1,4]benzoxazepine is IN1Cc2ccccc2Oc2ccccc21.
What is the InChIKey of 5-iodo-6H-benzo[b][1,4]benzoxazepine?
The InChIKey is DMKWWNGRZGMUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO/c14-15-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H,9H2.
What are the key properties of 5-iodo-6H-benzo[b][1,4]benzoxazepine?
5-iodo-6H-benzo[b][1,4]benzoxazepine has a molecular weight of 323.13 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6H-benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 142383988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).