(4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine

C8H9IN2 — CID 154971496

IUPAC(4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine
SMILESC=C/C=C1\C[C@H](I)C=NC=N1
InChIInChI=1S/C8H9IN2/c1-2-3-8-4-7(9)5-10-6-11-8/h2-3,5-7H,1,4H2/b8-3+/t7-/m0/s1
InChIKeyXWVUVSDDJNNSIV-TWGKFFBLSA-N
MW260.08 g/mol
LogP2.36
Rot. Bonds1

About (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine

(4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine (PubChem CID 154971496) has the molecular formula C8H9IN2 and a molecular weight of 260.08 g/mol. Its IUPAC name is (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine.

Molecular Properties

Compound Name(4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine
PubChem CID154971496
Molecular FormulaC8H9IN2
Molecular Weight260.08 g/mol
Exact Mass259.98
IUPAC Name(4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine
SMILESC=C/C=C1\C[C@H](I)C=NC=N1
InChIInChI=1S/C8H9IN2/c1-2-3-8-4-7(9)5-10-6-11-8/h2-3,5-7H,1,4H2/b8-3+/t7-/m0/s1
InChIKeyXWVUVSDDJNNSIV-TWGKFFBLSA-N
XLogP2.36
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 52.36
H-Bond Donors ≤ 50
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 (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine?
The IUPAC name of (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine (CID 154971496) is (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine.
What is the SMILES notation for (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine?
The canonical SMILES for (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine is C=C/C=C1\C[C@H](I)C=NC=N1.
What is the InChIKey of (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine?
The InChIKey is XWVUVSDDJNNSIV-TWGKFFBLSA-N. The full InChI is InChI=1S/C8H9IN2/c1-2-3-8-4-7(9)5-10-6-11-8/h2-3,5-7H,1,4H2/b8-3+/t7-/m0/s1.
What are the key properties of (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine?
(4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine has a molecular weight of 260.08 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine is sourced from PubChem (CID 154971496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).