8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione

C11H7ClINO3 — CID 18980002

IUPAC8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione
SMILESCOc1c(I)c(=O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C11H7ClINO3/c1-17-10-8(13)9(15)6-3-2-5(12)4-7(6)14-11(10)16/h2-4H,1H3,(H,14,16)
InChIKeySHIADPSEHXQSIY-UHFFFAOYSA-N
MW363.54 g/mol
LogP2.15
Rot. Bonds1

About 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione

8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione (PubChem CID 18980002) has the molecular formula C11H7ClINO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione
PubChem CID18980002
Molecular FormulaC11H7ClINO3
Molecular Weight363.54 g/mol
Exact Mass362.92
IUPAC Name8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione
SMILESCOc1c(I)c(=O)c2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C11H7ClINO3/c1-17-10-8(13)9(15)6-3-2-5(12)4-7(6)14-11(10)16/h2-4H,1H3,(H,14,16)
InChIKeySHIADPSEHXQSIY-UHFFFAOYSA-N
XLogP2.15
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione?
The IUPAC name of 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione (CID 18980002) is 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione.
What is the SMILES notation for 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione?
The canonical SMILES for 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione is COc1c(I)c(=O)c2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione?
The InChIKey is SHIADPSEHXQSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClINO3/c1-17-10-8(13)9(15)6-3-2-5(12)4-7(6)14-11(10)16/h2-4H,1H3,(H,14,16).
What are the key properties of 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione?
8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione has a molecular weight of 363.54 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione is sourced from PubChem (CID 18980002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).