methyl 3,4-diamino-5-methoxybenzoate

C9H12N2O3 — CID 122501466

IUPACmethyl 3,4-diamino-5-methoxybenzoate
SMILESCOC(=O)c1cc(N)c(N)c(OC)c1
InChIInChI=1S/C9H12N2O3/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4H,10-11H2,1-2H3
InChIKeyZGEHONDIAKGFJN-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.65
Rot. Bonds2

About methyl 3,4-diamino-5-methoxybenzoate

methyl 3,4-diamino-5-methoxybenzoate (PubChem CID 122501466) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 3,4-diamino-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3,4-diamino-5-methoxybenzoate
PubChem CID122501466
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 3,4-diamino-5-methoxybenzoate
SMILESCOC(=O)c1cc(N)c(N)c(OC)c1
InChIInChI=1S/C9H12N2O3/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4H,10-11H2,1-2H3
InChIKeyZGEHONDIAKGFJN-UHFFFAOYSA-N
XLogP0.65
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diamino-5-methoxybenzoate?
The IUPAC name of methyl 3,4-diamino-5-methoxybenzoate (CID 122501466) is methyl 3,4-diamino-5-methoxybenzoate.
What is the SMILES notation for methyl 3,4-diamino-5-methoxybenzoate?
The canonical SMILES for methyl 3,4-diamino-5-methoxybenzoate is COC(=O)c1cc(N)c(N)c(OC)c1.
What is the InChIKey of methyl 3,4-diamino-5-methoxybenzoate?
The InChIKey is ZGEHONDIAKGFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4H,10-11H2,1-2H3.
What are the key properties of methyl 3,4-diamino-5-methoxybenzoate?
methyl 3,4-diamino-5-methoxybenzoate has a molecular weight of 196.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diamino-5-methoxybenzoate is sourced from PubChem (CID 122501466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).