5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole

C19H16ClN3O3 — CID 102589889

IUPAC5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc([C@@H]2[C@H](c3ccc(Cl)cc3)N2Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN3O3/c1-12-16(23(24)25)19(26-21-12)18-17(14-7-9-15(20)10-8-14)22(18)11-13-5-3-2-4-6-13/h2-10,17-18H,11H2,1H3/t17-,18-,22?/m0/s1
InChIKeyVNTCSFIHBDHGHN-KJMDXERQSA-N
MW369.81 g/mol
LogP4.84
Rot. Bonds5

About 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole

5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 102589889) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID102589889
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc([C@@H]2[C@H](c3ccc(Cl)cc3)N2Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN3O3/c1-12-16(23(24)25)19(26-21-12)18-17(14-7-9-15(20)10-8-14)22(18)11-13-5-3-2-4-6-13/h2-10,17-18H,11H2,1H3/t17-,18-,22?/m0/s1
InChIKeyVNTCSFIHBDHGHN-KJMDXERQSA-N
XLogP4.84
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole (CID 102589889) is 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc([C@@H]2[C@H](c3ccc(Cl)cc3)N2Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is VNTCSFIHBDHGHN-KJMDXERQSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-12-16(23(24)25)19(26-21-12)18-17(14-7-9-15(20)10-8-14)22(18)11-13-5-3-2-4-6-13/h2-10,17-18H,11H2,1H3/t17-,18-,22?/m0/s1.
What are the key properties of 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole?
5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 369.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-1-benzyl-3-(4-chlorophenyl)aziridin-2-yl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 102589889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).