methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate

C10H9NO5S — CID 102499979

IUPACmethyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@H]1[C@H](c2cccs2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5S/c1-16-10(13)9(12)7-6(8(7)11(14)15)5-3-2-4-17-5/h2-4,6-8H,1H3/t6-,7+,8+/m0/s1
InChIKeyYHPZVPJTKVHOBE-XLPZGREQSA-N
MW255.25 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate

methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate (PubChem CID 102499979) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate
PubChem CID102499979
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Namemethyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@H]1[C@H](c2cccs2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5S/c1-16-10(13)9(12)7-6(8(7)11(14)15)5-3-2-4-17-5/h2-4,6-8H,1H3/t6-,7+,8+/m0/s1
InChIKeyYHPZVPJTKVHOBE-XLPZGREQSA-N
XLogP0.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate
CID 102499981
(1S,2R,3R)-2-fluoro-N-methoxy-N-methyl-3-thiophen-2-ylcyclopropane-1-carboxamide
CID 134845661
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
(2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol
CID 102229135
methyl (2S,3R,4S,5S)-3-[(1S)-1-[(2-fluorophenyl)methoxy]-2-methylpropyl]-4-nitro-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 67158501
2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 56987579
methyl (1R,3R,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400079
methyl N-[4-(4-thiophen-2-ylpiperidin-1-yl)sulfonylphenyl]carbamate
CID 71807064
methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217325
methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3052072
methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3051997
(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one
CID 704705

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate?
The IUPAC name of methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate (CID 102499979) is methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate is COC(=O)C(=O)[C@@H]1[C@H](c2cccs2)[C@H]1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate?
The InChIKey is YHPZVPJTKVHOBE-XLPZGREQSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-16-10(13)9(12)7-6(8(7)11(14)15)5-3-2-4-17-5/h2-4,6-8H,1H3/t6-,7+,8+/m0/s1.
What are the key properties of methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate?
methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate has a molecular weight of 255.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3S)-2-nitro-3-thiophen-2-ylcyclopropyl]-2-oxoacetate is sourced from PubChem (CID 102499979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).