methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate

C9H8BrNO4S — CID 176811765

IUPACmethyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(Br)c([N+](=O)[O-])c(SC)c1
InChIInChI=1S/C9H8BrNO4S/c1-15-9(12)5-3-6(10)8(11(13)14)7(4-5)16-2/h3-4H,1-2H3
InChIKeyMIXUTWPAGYBJKW-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.87
Rot. Bonds3

About methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate

methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate (PubChem CID 176811765) has the molecular formula C9H8BrNO4S and a molecular weight of 306.14 g/mol. Its IUPAC name is methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate
PubChem CID176811765
Molecular FormulaC9H8BrNO4S
Molecular Weight306.14 g/mol
Exact Mass304.94
IUPAC Namemethyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate
SMILESCOC(=O)c1cc(Br)c([N+](=O)[O-])c(SC)c1
InChIInChI=1S/C9H8BrNO4S/c1-15-9(12)5-3-6(10)8(11(13)14)7(4-5)16-2/h3-4H,1-2H3
InChIKeyMIXUTWPAGYBJKW-UHFFFAOYSA-N
XLogP2.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.87
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

methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
CID 86648221
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
CID 172538827
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
CID 134818579
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate?
The IUPAC name of methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate (CID 176811765) is methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate.
What is the SMILES notation for methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate?
The canonical SMILES for methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate is COC(=O)c1cc(Br)c([N+](=O)[O-])c(SC)c1.
What is the InChIKey of methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate?
The InChIKey is MIXUTWPAGYBJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4S/c1-15-9(12)5-3-6(10)8(11(13)14)7(4-5)16-2/h3-4H,1-2H3.
What are the key properties of methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate?
methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate has a molecular weight of 306.14 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate is sourced from PubChem (CID 176811765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).