methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate

C9H9BrN2O5 — CID 86648221

IUPACmethyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
SMILESCOC(=O)c1c(OC)cc(Br)c([N+](=O)[O-])c1N
InChIInChI=1S/C9H9BrN2O5/c1-16-5-3-4(10)8(12(14)15)7(11)6(5)9(13)17-2/h3H,11H2,1-2H3
InChIKeyQDDWCRNZVOGACA-UHFFFAOYSA-N
MW305.08 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate

methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate (PubChem CID 86648221) has the molecular formula C9H9BrN2O5 and a molecular weight of 305.08 g/mol. Its IUPAC name is methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
PubChem CID86648221
Molecular FormulaC9H9BrN2O5
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Namemethyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
SMILESCOC(=O)c1c(OC)cc(Br)c([N+](=O)[O-])c1N
InChIInChI=1S/C9H9BrN2O5/c1-16-5-3-4(10)8(12(14)15)7(11)6(5)9(13)17-2/h3H,11H2,1-2H3
InChIKeyQDDWCRNZVOGACA-UHFFFAOYSA-N
XLogP1.73
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
methyl 2-amino-6-bromo-3-methoxybenzoate
CID 61070417
methyl 3-bromo-5-methylsulfanyl-4-nitrobenzoate
CID 176811765
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-bromo-6-methoxy-4-methylbenzoate
CID 131571663
methyl 2-amino-6-bromo-5-methoxy-3-methylbenzoate
CID 151904268
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
CID 122237423
2-bromo-6-methoxy-4-nitroaniline
CID 7099118

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate?
The IUPAC name of methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate (CID 86648221) is methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate.
What is the SMILES notation for methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate?
The canonical SMILES for methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate is COC(=O)c1c(OC)cc(Br)c([N+](=O)[O-])c1N.
What is the InChIKey of methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate?
The InChIKey is QDDWCRNZVOGACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O5/c1-16-5-3-4(10)8(12(14)15)7(11)6(5)9(13)17-2/h3H,11H2,1-2H3.
What are the key properties of methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate?
methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate has a molecular weight of 305.08 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate is sourced from PubChem (CID 86648221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).