2-iodo-2,3-dihydro-1H-1,4-diazepine

C5H7IN2 — CID 69297388

IUPAC2-iodo-2,3-dihydro-1H-1,4-diazepine
SMILESIC1CN=CC=CN1
InChIInChI=1S/C5H7IN2/c6-5-4-7-2-1-3-8-5/h1-3,5,8H,4H2
InChIKeyXFSCQMPOUQJBOX-UHFFFAOYSA-N
MW222.03 g/mol
LogP0.94
Rot. Bonds

About 2-iodo-2,3-dihydro-1H-1,4-diazepine

2-iodo-2,3-dihydro-1H-1,4-diazepine (PubChem CID 69297388) has the molecular formula C5H7IN2 and a molecular weight of 222.03 g/mol. Its IUPAC name is 2-iodo-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name2-iodo-2,3-dihydro-1H-1,4-diazepine
PubChem CID69297388
Molecular FormulaC5H7IN2
Molecular Weight222.03 g/mol
Exact Mass221.97
IUPAC Name2-iodo-2,3-dihydro-1H-1,4-diazepine
SMILESIC1CN=CC=CN1
InChIInChI=1S/C5H7IN2/c6-5-4-7-2-1-3-8-5/h1-3,5,8H,4H2
InChIKeyXFSCQMPOUQJBOX-UHFFFAOYSA-N
XLogP0.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 50.94
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 2-iodo-2,3-dihydro-1H-1,4-diazepine (CID 69297388) is 2-iodo-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 2-iodo-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 2-iodo-2,3-dihydro-1H-1,4-diazepine is IC1CN=CC=CN1.
What is the InChIKey of 2-iodo-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is XFSCQMPOUQJBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IN2/c6-5-4-7-2-1-3-8-5/h1-3,5,8H,4H2.
What are the key properties of 2-iodo-2,3-dihydro-1H-1,4-diazepine?
2-iodo-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 222.03 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 69297388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).