ethyl 5-bromo-2-methyl-4-nitrobenzoate

C10H10BrNO4 — CID 134633548

IUPACethyl 5-bromo-2-methyl-4-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)c([N+](=O)[O-])cc1C
InChIInChI=1S/C10H10BrNO4/c1-3-16-10(13)7-5-8(11)9(12(14)15)4-6(7)2/h4-5H,3H2,1-2H3
InChIKeyGPPRBWYZHCARQJ-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.84
Rot. Bonds3

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

ethyl 5-bromo-2-methyl-4-nitrobenzoate (PubChem CID 134633548) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is ethyl 5-bromo-2-methyl-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-methyl-4-nitrobenzoate
PubChem CID134633548
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Nameethyl 5-bromo-2-methyl-4-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)c([N+](=O)[O-])cc1C
InChIInChI=1S/C10H10BrNO4/c1-3-16-10(13)7-5-8(11)9(12(14)15)4-6(7)2/h4-5H,3H2,1-2H3
InChIKeyGPPRBWYZHCARQJ-UHFFFAOYSA-N
XLogP2.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 3-bromo-4-iodo-5-nitrobenzoate
CID 43449000
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 2-methyl-3-nitrobenzoate
CID 2985503

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-methyl-4-nitrobenzoate?
The IUPAC name of ethyl 5-bromo-2-methyl-4-nitrobenzoate (CID 134633548) is ethyl 5-bromo-2-methyl-4-nitrobenzoate.
What is the SMILES notation for ethyl 5-bromo-2-methyl-4-nitrobenzoate?
The canonical SMILES for ethyl 5-bromo-2-methyl-4-nitrobenzoate is CCOC(=O)c1cc(Br)c([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 5-bromo-2-methyl-4-nitrobenzoate?
The InChIKey is GPPRBWYZHCARQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-3-16-10(13)7-5-8(11)9(12(14)15)4-6(7)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-methyl-4-nitrobenzoate?
ethyl 5-bromo-2-methyl-4-nitrobenzoate has a molecular weight of 288.10 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-methyl-4-nitrobenzoate is sourced from PubChem (CID 134633548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).