ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate

C11H8BrNO4S — CID 67549192

IUPACethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Br
InChIInChI=1S/C11H8BrNO4S/c1-2-17-11(14)10-9(12)7-4-3-6(13(15)16)5-8(7)18-10/h3-5H,2H2,1H3
InChIKeyPFKJLFYJWJZRDJ-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.75
Rot. Bonds3

About ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate

ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate (PubChem CID 67549192) has the molecular formula C11H8BrNO4S and a molecular weight of 330.16 g/mol. Its IUPAC name is ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
PubChem CID67549192
Molecular FormulaC11H8BrNO4S
Molecular Weight330.16 g/mol
Exact Mass328.94
IUPAC Nameethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Br
InChIInChI=1S/C11H8BrNO4S/c1-2-17-11(14)10-9(12)7-4-3-6(13(15)16)5-8(7)18-10/h3-5H,2H2,1H3
InChIKeyPFKJLFYJWJZRDJ-UHFFFAOYSA-N
XLogP3.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.75
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

2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
CID 71507880
ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28695373
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate (CID 67549192) is ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Br.
What is the InChIKey of ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is PFKJLFYJWJZRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S/c1-2-17-11(14)10-9(12)7-4-3-6(13(15)16)5-8(7)18-10/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate?
ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 330.16 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 67549192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).