(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate

C12H8FNO4S — CID 47097369

IUPAC(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H8FNO4S/c1-7-2-5-11(19-7)12(15)18-10-6-8(13)3-4-9(10)14(16)17/h2-6H,1H3
InChIKeyUEENEHHVQFCPMN-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.32
Rot. Bonds3

About (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate

(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate (PubChem CID 47097369) has the molecular formula C12H8FNO4S and a molecular weight of 281.26 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
PubChem CID47097369
Molecular FormulaC12H8FNO4S
Molecular Weight281.26 g/mol
Exact Mass281.02
IUPAC Name(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H8FNO4S/c1-7-2-5-11(19-7)12(15)18-10-6-8(13)3-4-9(10)14(16)17/h2-6H,1H3
InChIKeyUEENEHHVQFCPMN-UHFFFAOYSA-N
XLogP3.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.32
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
CID 9455300
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555142
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
(5-fluoro-2-nitrophenyl) pyrazine-2-carboxylate
CID 52893814
5-(5-fluoro-2-nitrophenoxy)furan-2-carboxylic acid
CID 55049940
(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
CID 55333701
(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
CID 9455312
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
CID 55630640
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate (CID 47097369) is (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])s1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate?
The InChIKey is UEENEHHVQFCPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO4S/c1-7-2-5-11(19-7)12(15)18-10-6-8(13)3-4-9(10)14(16)17/h2-6H,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate?
(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 47097369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).