[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

C12H13ClN2O5S — CID 55999835

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5S/c1-14(5-7-2-3-10(13)21-7)11(16)6-20-12(17)8-4-9(8)15(18)19/h2-3,8-9H,4-6H2,1H3
InChIKeySYUZNQKPUFDERU-UHFFFAOYSA-N
MW332.77 g/mol
LogP1.57
Rot. Bonds6

About [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (PubChem CID 55999835) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
PubChem CID55999835
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)C1CC1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5S/c1-14(5-7-2-3-10(13)21-7)11(16)6-20-12(17)8-4-9(8)15(18)19/h2-3,8-9H,4-6H2,1H3
InChIKeySYUZNQKPUFDERU-UHFFFAOYSA-N
XLogP1.57
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-piperidin-4-yloxyacetamide
CID 55252348
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55357935
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55358103
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 78791448
2-(3-amino-4-methylpyrrolidin-1-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 103577273
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 39735708
N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
CID 79410702
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55357774
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 30927505
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
CID 62011016

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (CID 55999835) is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is CN(Cc1ccc(Cl)s1)C(=O)COC(=O)C1CC1[N+](=O)[O-].
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The InChIKey is SYUZNQKPUFDERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-14(5-7-2-3-10(13)21-7)11(16)6-20-12(17)8-4-9(8)15(18)19/h2-3,8-9H,4-6H2,1H3.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate has a molecular weight of 332.77 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55999835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).