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ethyl 3-methyl-5-nitro-1-benzothiophene-2-carboxylate

ethyl 3-methyl-5-nitro-1-benzothiophene-2-carboxylate

CAS: 17514-60-2

Formula: C12H11NO4S

SMILES: CCOC(=O)C1=C(C)C2=CC(=CC=C2S1)[N+]([O-])=O

IUPAC: ethyl 3-methyl-5-nitro-1-benzothiophene-2-carboxylate

InChI: InChI=1S/C12H11NO4S/c1-3-17-12(14)11-7(2)9-6-8(13(15)16)4-5-10(9)18-11/h4-6H,3H2,1-2H3

Composition: C (54.33%), H (4.18%), N (5.28%), O (24.12%), S (12.09%)

Molar Mass: 265.28

Atom Count: 29

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 265.040879012
Formal Charge 0
FSP3 0.25
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey ZLSYFCRPOHWMHJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 67.32
Topological Polar Surface Area 69.44
Polarizability 26.44
Ring Count 2
Rotatable Bond Count 4

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