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

C8H7BrN2O4 — CID 11196615

IUPACmethyl 3-amino-4-bromo-5-nitrobenzoate
SMILESCOC(=O)c1cc(N)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN2O4/c1-15-8(12)4-2-5(10)7(9)6(3-4)11(13)14/h2-3H,10H2,1H3
InChIKeyNBXYAOPLSVPFKK-UHFFFAOYSA-N
MW275.06 g/mol
LogP1.73
Rot. Bonds2

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

methyl 3-amino-4-bromo-5-nitrobenzoate (PubChem CID 11196615) has the molecular formula C8H7BrN2O4 and a molecular weight of 275.06 g/mol. Its IUPAC name is methyl 3-amino-4-bromo-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-bromo-5-nitrobenzoate
PubChem CID11196615
Molecular FormulaC8H7BrN2O4
Molecular Weight275.06 g/mol
Exact Mass273.96
IUPAC Namemethyl 3-amino-4-bromo-5-nitrobenzoate
SMILESCOC(=O)c1cc(N)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN2O4/c1-15-8(12)4-2-5(10)7(9)6(3-4)11(13)14/h2-3H,10H2,1H3
InChIKeyNBXYAOPLSVPFKK-UHFFFAOYSA-N
XLogP1.73
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 51.73
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'}

Analyze methyl 3-amino-4-bromo-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-amino-4-bromo-5-nitrophenyl)ethanone
CID 171017532
methyl 3-amino-4-tert-butyl-5-nitrobenzoate
CID 4152950
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
CID 172538827
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-bromo-5-nitrobenzoate?
The IUPAC name of methyl 3-amino-4-bromo-5-nitrobenzoate (CID 11196615) is methyl 3-amino-4-bromo-5-nitrobenzoate.
What is the SMILES notation for methyl 3-amino-4-bromo-5-nitrobenzoate?
The canonical SMILES for methyl 3-amino-4-bromo-5-nitrobenzoate is COC(=O)c1cc(N)c(Br)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-amino-4-bromo-5-nitrobenzoate?
The InChIKey is NBXYAOPLSVPFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O4/c1-15-8(12)4-2-5(10)7(9)6(3-4)11(13)14/h2-3H,10H2,1H3.
What are the key properties of methyl 3-amino-4-bromo-5-nitrobenzoate?
methyl 3-amino-4-bromo-5-nitrobenzoate has a molecular weight of 275.06 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-bromo-5-nitrobenzoate is sourced from PubChem (CID 11196615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).