(3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine

C8H7ClINO — CID 166788539

IUPAC(3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1ccc2c(c1)OC[C@H](I)N2
InChIInChI=1S/C8H7ClINO/c9-5-1-2-6-7(3-5)12-4-8(10)11-6/h1-3,8,11H,4H2/t8-/m1/s1
InChIKeyMUQIJMVTKZTJDM-MRVPVSSYSA-N
MW295.51 g/mol
LogP2.91
Rot. Bonds

About (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine

(3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 166788539) has the molecular formula C8H7ClINO and a molecular weight of 295.51 g/mol. Its IUPAC name is (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID166788539
Molecular FormulaC8H7ClINO
Molecular Weight295.51 g/mol
Exact Mass294.93
IUPAC Name(3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1ccc2c(c1)OC[C@H](I)N2
InChIInChI=1S/C8H7ClINO/c9-5-1-2-6-7(3-5)12-4-8(10)11-6/h1-3,8,11H,4H2/t8-/m1/s1
InChIKeyMUQIJMVTKZTJDM-MRVPVSSYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.51
LogP ≤ 52.91
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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Related Compounds

7-chloro-3-(4-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 101467782
(7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84619592
7-chloro-3-(3-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 101467783
6-chloro-2,3-dihydro-1-benzofuran-3-ol
CID 59606807
(3R)-7-chloro-3,4-dihydro-2H-chromen-3-amine
CID 92966039
7-chloro-3,4-dihydro-2H-chromen-3-ol
CID 15110076
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
6-chloro-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837716
3-(2-aminoethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 84619167
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
7-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 156641344
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine (CID 166788539) is (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine is Clc1ccc2c(c1)OC[C@H](I)N2.
What is the InChIKey of (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is MUQIJMVTKZTJDM-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H7ClINO/c9-5-1-2-6-7(3-5)12-4-8(10)11-6/h1-3,8,11H,4H2/t8-/m1/s1.
What are the key properties of (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 295.51 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 166788539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).