methyl 5-acetamido-2-bromo-4-nitrobenzoate

C10H9BrN2O5 — CID 169494735

IUPACmethyl 5-acetamido-2-bromo-4-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H9BrN2O5/c1-5(14)12-8-3-6(10(15)18-2)7(11)4-9(8)13(16)17/h3-4H,1-2H3,(H,12,14)
InChIKeyVGYSOAUTFSKZNF-UHFFFAOYSA-N
MW317.10 g/mol
LogP2.10
Rot. Bonds3

About methyl 5-acetamido-2-bromo-4-nitrobenzoate

methyl 5-acetamido-2-bromo-4-nitrobenzoate (PubChem CID 169494735) has the molecular formula C10H9BrN2O5 and a molecular weight of 317.10 g/mol. Its IUPAC name is methyl 5-acetamido-2-bromo-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-acetamido-2-bromo-4-nitrobenzoate
PubChem CID169494735
Molecular FormulaC10H9BrN2O5
Molecular Weight317.10 g/mol
Exact Mass315.97
IUPAC Namemethyl 5-acetamido-2-bromo-4-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H9BrN2O5/c1-5(14)12-8-3-6(10(15)18-2)7(11)4-9(8)13(16)17/h3-4H,1-2H3,(H,12,14)
InChIKeyVGYSOAUTFSKZNF-UHFFFAOYSA-N
XLogP2.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 52.10
H-Bond Donors ≤ 51
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 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate
CID 67233417
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
CID 53419569
3-bromo-4-methoxyaniline;N-(5-bromo-4-methoxy-2-nitrophenyl)acetamide
CID 175201452
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-bromo-4-nitrobenzoate?
The IUPAC name of methyl 5-acetamido-2-bromo-4-nitrobenzoate (CID 169494735) is methyl 5-acetamido-2-bromo-4-nitrobenzoate.
What is the SMILES notation for methyl 5-acetamido-2-bromo-4-nitrobenzoate?
The canonical SMILES for methyl 5-acetamido-2-bromo-4-nitrobenzoate is COC(=O)c1cc(NC(C)=O)c([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 5-acetamido-2-bromo-4-nitrobenzoate?
The InChIKey is VGYSOAUTFSKZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O5/c1-5(14)12-8-3-6(10(15)18-2)7(11)4-9(8)13(16)17/h3-4H,1-2H3,(H,12,14).
What are the key properties of methyl 5-acetamido-2-bromo-4-nitrobenzoate?
methyl 5-acetamido-2-bromo-4-nitrobenzoate has a molecular weight of 317.10 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2-bromo-4-nitrobenzoate is sourced from PubChem (CID 169494735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).