methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate

C9H9BrN2O4 — CID 154623704

IUPACmethyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C)c(N)c1Br
InChIInChI=1S/C9H9BrN2O4/c1-4-6(12(14)15)3-5(9(13)16-2)7(10)8(4)11/h3H,11H2,1-2H3
InChIKeyKIMCCFMNBYWUDN-UHFFFAOYSA-N
MW289.09 g/mol
LogP2.03
Rot. Bonds2

About methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate

methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate (PubChem CID 154623704) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.09 g/mol. Its IUPAC name is methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
PubChem CID154623704
Molecular FormulaC9H9BrN2O4
Molecular Weight289.09 g/mol
Exact Mass287.97
IUPAC Namemethyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C)c(N)c1Br
InChIInChI=1S/C9H9BrN2O4/c1-4-6(12(14)15)3-5(9(13)16-2)7(10)8(4)11/h3H,11H2,1-2H3
InChIKeyKIMCCFMNBYWUDN-UHFFFAOYSA-N
XLogP2.03
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate
CID 146448743

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate?
The IUPAC name of methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate (CID 154623704) is methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate.
What is the SMILES notation for methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate?
The canonical SMILES for methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(C)c(N)c1Br.
What is the InChIKey of methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate?
The InChIKey is KIMCCFMNBYWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c1-4-6(12(14)15)3-5(9(13)16-2)7(10)8(4)11/h3H,11H2,1-2H3.
What are the key properties of methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate?
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate has a molecular weight of 289.09 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate is sourced from PubChem (CID 154623704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).