methyl 3,4-diamino-5-bromo-2-hydroxybenzoate

C8H9BrN2O3 — CID 23046711

IUPACmethyl 3,4-diamino-5-bromo-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Br)c(N)c(N)c1O
InChIInChI=1S/C8H9BrN2O3/c1-14-8(13)3-2-4(9)5(10)6(11)7(3)12/h2,12H,10-11H2,1H3
InChIKeyYHVOEDSFXCHCLC-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.11
Rot. Bonds1

About methyl 3,4-diamino-5-bromo-2-hydroxybenzoate

methyl 3,4-diamino-5-bromo-2-hydroxybenzoate (PubChem CID 23046711) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is methyl 3,4-diamino-5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3,4-diamino-5-bromo-2-hydroxybenzoate
PubChem CID23046711
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Namemethyl 3,4-diamino-5-bromo-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Br)c(N)c(N)c1O
InChIInChI=1S/C8H9BrN2O3/c1-14-8(13)3-2-4(9)5(10)6(11)7(3)12/h2,12H,10-11H2,1H3
InChIKeyYHVOEDSFXCHCLC-UHFFFAOYSA-N
XLogP1.11
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891
methyl 3-bromo-5-chloro-2-hydroxybenzoate
CID 53419622
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 7-amino-6-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 84674999
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-amino-5-bromo-6-chloropyridine-3-carboxylate
CID 131521858
methyl 3-bromo-5-ethoxy-2-hydroxybenzoate
CID 90416815
methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
CID 156537670

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diamino-5-bromo-2-hydroxybenzoate?
The IUPAC name of methyl 3,4-diamino-5-bromo-2-hydroxybenzoate (CID 23046711) is methyl 3,4-diamino-5-bromo-2-hydroxybenzoate.
What is the SMILES notation for methyl 3,4-diamino-5-bromo-2-hydroxybenzoate?
The canonical SMILES for methyl 3,4-diamino-5-bromo-2-hydroxybenzoate is COC(=O)c1cc(Br)c(N)c(N)c1O.
What is the InChIKey of methyl 3,4-diamino-5-bromo-2-hydroxybenzoate?
The InChIKey is YHVOEDSFXCHCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-14-8(13)3-2-4(9)5(10)6(11)7(3)12/h2,12H,10-11H2,1H3.
What are the key properties of methyl 3,4-diamino-5-bromo-2-hydroxybenzoate?
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate has a molecular weight of 261.07 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diamino-5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 23046711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).