methyl 2-(2-nitrophenyl)thiophene-3-carboxylate

C12H9NO4S — CID 11550695

IUPACmethyl 2-(2-nitrophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO4S/c1-17-12(14)9-6-7-18-11(9)8-4-2-3-5-10(8)13(15)16/h2-7H,1H3
InChIKeyXQOPYBVCOFWCRD-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.11
Rot. Bonds3

About methyl 2-(2-nitrophenyl)thiophene-3-carboxylate

methyl 2-(2-nitrophenyl)thiophene-3-carboxylate (PubChem CID 11550695) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 2-(2-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-nitrophenyl)thiophene-3-carboxylate
PubChem CID11550695
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Namemethyl 2-(2-nitrophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO4S/c1-17-12(14)9-6-7-18-11(9)8-4-2-3-5-10(8)13(15)16/h2-7H,1H3
InChIKeyXQOPYBVCOFWCRD-UHFFFAOYSA-N
XLogP3.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
CID 2393510
Ethyl 5-amino-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 946916
Ethyl 2-amino-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 708728
Ethyl 3-methyl-5-nitro-1-benzothiophene-2-carboxylate
CID 268626
4-Nitro-2-thiophen-3-ylsulfanylbenzoic acid
CID 268882
2-(5-Methylthiophen-2-yl)-2-oxoethyl 3-nitrobenzoate
CID 9503502
Methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 1489057
Ethyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 13237883
5-(4-Nitrophenyl)thiophene-2-carboxylic acid
CID 827548
(2-Oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate
CID 2336417
(4-Nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2370754
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-methyl-4-nitrobenzoate
CID 24687288

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(2-nitrophenyl)thiophene-3-carboxylate (CID 11550695) is methyl 2-(2-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2-nitrophenyl)thiophene-3-carboxylate is COC(=O)c1ccsc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is XQOPYBVCOFWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-17-12(14)9-6-7-18-11(9)8-4-2-3-5-10(8)13(15)16/h2-7H,1H3.
What are the key properties of methyl 2-(2-nitrophenyl)thiophene-3-carboxylate?
methyl 2-(2-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 11550695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).