methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate

C12H10BrNO5 — CID 102499981

IUPACmethyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@H]1[C@H](c2ccccc2Br)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO5/c1-19-12(16)11(15)9-8(10(9)14(17)18)6-4-2-3-5-7(6)13/h2-5,8-10H,1H3/t8-,9+,10+/m0/s1
InChIKeyYNLMNAWHYRQBBA-IVZWLZJFSA-N
MW328.12 g/mol
LogP1.55
Rot. Bonds4

About methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate

methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate (PubChem CID 102499981) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate
PubChem CID102499981
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Namemethyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@H]1[C@H](c2ccccc2Br)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO5/c1-19-12(16)11(15)9-8(10(9)14(17)18)6-4-2-3-5-7(6)13/h2-5,8-10H,1H3/t8-,9+,10+/m0/s1
InChIKeyYNLMNAWHYRQBBA-IVZWLZJFSA-N
XLogP1.55
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate
CID 102499979
methyl 2-[(1R,2S,3S)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]acetate
CID 102527176
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133061492
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl 2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 85264672
methyl 4-(2-bromophenyl)-2-oxobutanoate
CID 18370164
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
CID 132504112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate?
The IUPAC name of methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate (CID 102499981) is methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate is COC(=O)C(=O)[C@@H]1[C@H](c2ccccc2Br)[C@H]1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate?
The InChIKey is YNLMNAWHYRQBBA-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H10BrNO5/c1-19-12(16)11(15)9-8(10(9)14(17)18)6-4-2-3-5-7(6)13/h2-5,8-10H,1H3/t8-,9+,10+/m0/s1.
What are the key properties of methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate?
methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate has a molecular weight of 328.12 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate is sourced from PubChem (CID 102499981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).