methyl 2-amino-5-nitrothiophene-3-carboxylate

C6H6N2O4S — CID 2737610

IUPACmethyl 2-amino-5-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])sc1N
InChIInChI=1S/C6H6N2O4S/c1-12-6(9)3-2-4(8(10)11)13-5(3)7/h2H,7H2,1H3
InChIKeyOVLUSSXPOANNKZ-UHFFFAOYSA-N
MW202.19 g/mol
LogP1.03
Rot. Bonds2

About methyl 2-amino-5-nitrothiophene-3-carboxylate

methyl 2-amino-5-nitrothiophene-3-carboxylate (PubChem CID 2737610) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is methyl 2-amino-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-nitrothiophene-3-carboxylate
PubChem CID2737610
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Namemethyl 2-amino-5-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])sc1N
InChIInChI=1S/C6H6N2O4S/c1-12-6(9)3-2-4(8(10)11)13-5(3)7/h2H,7H2,1H3
InChIKeyOVLUSSXPOANNKZ-UHFFFAOYSA-N
XLogP1.03
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 51.03
H-Bond Donors ≤ 51
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

dimethyl 5-nitrothiophene-2,3-dicarboxylate
CID 154194749
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate
CID 10859740
methyl 2-morpholin-4-yl-5-nitrothiophene-3-carboxylate
CID 11022019
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
1-(2-methyl-5-nitrothiophen-3-yl)ethanone
CID 118198110
methyl 5-nitro-3-(2-trimethylsilylethoxy)thiophene-2-carboxylate
CID 59821263

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-nitrothiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-nitrothiophene-3-carboxylate (CID 2737610) is methyl 2-amino-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-nitrothiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-nitrothiophene-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])sc1N.
What is the InChIKey of methyl 2-amino-5-nitrothiophene-3-carboxylate?
The InChIKey is OVLUSSXPOANNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S/c1-12-6(9)3-2-4(8(10)11)13-5(3)7/h2H,7H2,1H3.
What are the key properties of methyl 2-amino-5-nitrothiophene-3-carboxylate?
methyl 2-amino-5-nitrothiophene-3-carboxylate has a molecular weight of 202.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 2737610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).