2-amino-4,5-dimethoxybenzoate

C9H10NO4- — CID 6931137

IUPAC2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)[O-])cc1OC
InChIInChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/p-1
InChIKeyHJVAVGOPTDJYOJ-UHFFFAOYSA-M
MW196.18 g/mol
LogP-0.35
Rot. Bonds3

About 2-amino-4,5-dimethoxybenzoate

2-amino-4,5-dimethoxybenzoate (PubChem CID 6931137) has the molecular formula C9H10NO4- and a molecular weight of 196.18 g/mol. Its IUPAC name is 2-amino-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-amino-4,5-dimethoxybenzoate
PubChem CID6931137
Molecular FormulaC9H10NO4-
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)[O-])cc1OC
InChIInChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/p-1
InChIKeyHJVAVGOPTDJYOJ-UHFFFAOYSA-M
XLogP-0.35
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
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 2-amino-4,5-dimethoxybenzoate?
The IUPAC name of 2-amino-4,5-dimethoxybenzoate (CID 6931137) is 2-amino-4,5-dimethoxybenzoate.
What is the SMILES notation for 2-amino-4,5-dimethoxybenzoate?
The canonical SMILES for 2-amino-4,5-dimethoxybenzoate is COc1cc(N)c(C(=O)[O-])cc1OC.
What is the InChIKey of 2-amino-4,5-dimethoxybenzoate?
The InChIKey is HJVAVGOPTDJYOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 2-amino-4,5-dimethoxybenzoate?
2-amino-4,5-dimethoxybenzoate has a molecular weight of 196.18 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethoxybenzoate is sourced from PubChem (CID 6931137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).