4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole

C13H13BrN2O3 — CID 102222358

IUPAC4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1[C@@H](C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C13H13BrN2O3/c1-8-13(9(2)19-15-8)11(7-16(17)18)10-5-3-4-6-12(10)14/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyBDKUKCNPVLNNSC-NSHDSACASA-N
MW325.16 g/mol
LogP3.46
Rot. Bonds4

About 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole

4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 102222358) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID102222358
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1[C@@H](C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C13H13BrN2O3/c1-8-13(9(2)19-15-8)11(7-16(17)18)10-5-3-4-6-12(10)14/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyBDKUKCNPVLNNSC-NSHDSACASA-N
XLogP3.46
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(1S)-1-(2-bromophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 81383318
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal
CID 75237476
1-bromo-2-[bromo(nitro)methyl]benzene
CID 57117136
N-[1-(2-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139654
2-[(1S)-1-[[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]amino]propyl]phenol
CID 99703169
2-[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]propyl]phenol
CID 102561803
5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole
CID 54753368
(2-nitro-1-phenylethyl)benzene
CID 11521460
(2S)-N-[(S)-(4-bromophenyl)-phenylmethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 52537710
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol
CID 102159950

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole (CID 102222358) is 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1[C@@H](C[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BDKUKCNPVLNNSC-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8-13(9(2)19-15-8)11(7-16(17)18)10-5-3-4-6-12(10)14/h3-6,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole?
4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 325.16 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 102222358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).