2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H18ClIN2 — CID 114261403

IUPAC2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(I)cc1N1CCCN2CCCC2C1
InChIInChI=1S/C14H18ClIN2/c15-13-5-4-11(16)9-14(13)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeyJJOUWKIZBNFPGT-UHFFFAOYSA-N
MW376.67 g/mol
LogP3.62
Rot. Bonds1

About 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 114261403) has the molecular formula C14H18ClIN2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID114261403
Molecular FormulaC14H18ClIN2
Molecular Weight376.67 g/mol
Exact Mass376.02
IUPAC Name2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(I)cc1N1CCCN2CCCC2C1
InChIInChI=1S/C14H18ClIN2/c15-13-5-4-11(16)9-14(13)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeyJJOUWKIZBNFPGT-UHFFFAOYSA-N
XLogP3.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.67
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 114261403) is 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Clc1ccc(I)cc1N1CCCN2CCCC2C1.
What is the InChIKey of 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is JJOUWKIZBNFPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2/c15-13-5-4-11(16)9-14(13)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2.
What are the key properties of 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 376.67 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 114261403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).