[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate

C16H15ClN4O5 — CID 69479050

IUPAC[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESC[C@]1(COC(=O)N2Cc3ccc(Cl)cc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H15ClN4O5/c1-16(8-20-7-13(21(23)24)18-14(20)26-16)9-25-15(22)19-5-10-2-3-12(17)4-11(10)6-19/h2-4,7H,5-6,8-9H2,1H3/t16-/m1/s1
InChIKeyKUNWGYDONVNVDF-MRXNPFEDSA-N
MW378.77 g/mol
LogP2.75
Rot. Bonds3

About [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate

[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 69479050) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate
PubChem CID69479050
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESC[C@]1(COC(=O)N2Cc3ccc(Cl)cc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C16H15ClN4O5/c1-16(8-20-7-13(21(23)24)18-14(20)26-16)9-25-15(22)19-5-10-2-3-12(17)4-11(10)6-19/h2-4,7H,5-6,8-9H2,1H3/t16-/m1/s1
InChIKeyKUNWGYDONVNVDF-MRXNPFEDSA-N
XLogP2.75
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate (CID 69479050) is [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate is C[C@]1(COC(=O)N2Cc3ccc(Cl)cc3C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is KUNWGYDONVNVDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c1-16(8-20-7-13(21(23)24)18-14(20)26-16)9-25-15(22)19-5-10-2-3-12(17)4-11(10)6-19/h2-4,7H,5-6,8-9H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate?
[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 378.77 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl 5-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 69479050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).