(4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate

C16H16IN3O6 — CID 142731454

IUPAC(4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate
SMILESO=C(OCC[C@H]1CCn2cc([N+](=O)[O-])nc2O1)OCc1ccc(I)cc1
InChIInChI=1S/C16H16IN3O6/c17-12-3-1-11(2-4-12)10-25-16(21)24-8-6-13-5-7-19-9-14(20(22)23)18-15(19)26-13/h1-4,9,13H,5-8,10H2/t13-/m1/s1
InChIKeyBVIUMVSNUYLZCN-CYBMUJFWSA-N
MW473.22 g/mol
LogP3.29
Rot. Bonds6

About (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate

(4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate (PubChem CID 142731454) has the molecular formula C16H16IN3O6 and a molecular weight of 473.22 g/mol. Its IUPAC name is (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate.

Molecular Properties

Compound Name(4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate
PubChem CID142731454
Molecular FormulaC16H16IN3O6
Molecular Weight473.22 g/mol
Exact Mass473.01
IUPAC Name(4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate
SMILESO=C(OCC[C@H]1CCn2cc([N+](=O)[O-])nc2O1)OCc1ccc(I)cc1
InChIInChI=1S/C16H16IN3O6/c17-12-3-1-11(2-4-12)10-25-16(21)24-8-6-13-5-7-19-9-14(20(22)23)18-15(19)26-13/h1-4,9,13H,5-8,10H2/t13-/m1/s1
InChIKeyBVIUMVSNUYLZCN-CYBMUJFWSA-N
XLogP3.29
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 142731446
(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl N-(4-methoxyphenyl)carbamate
CID 142725673
(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 142725685
(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl N-(3-methylphenyl)carbamate
CID 142725690
(6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazol-2-yl)methyl carbamate
CID 89437400
ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 70873645
7-[[4-(4-fluorophenyl)phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50913483
2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-1-yl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 77141508
2-nitro-7-[[2-[[4-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]oxymethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 70874823
4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid
CID 121332439
2-[2-(methoxymethoxy)ethyl]-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
CID 23081554
(7R)-7-[[4-[(3R)-3-methyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 66558885

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate?
The IUPAC name of (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate (CID 142731454) is (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate.
What is the SMILES notation for (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate?
The canonical SMILES for (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate is O=C(OCC[C@H]1CCn2cc([N+](=O)[O-])nc2O1)OCc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate?
The InChIKey is BVIUMVSNUYLZCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16IN3O6/c17-12-3-1-11(2-4-12)10-25-16(21)24-8-6-13-5-7-19-9-14(20(22)23)18-15(19)26-13/h1-4,9,13H,5-8,10H2/t13-/m1/s1.
What are the key properties of (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate?
(4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate has a molecular weight of 473.22 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl 2-[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]ethyl carbonate is sourced from PubChem (CID 142731454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).