methyl 2,5-diamino-4-methoxybenzoate

C9H12N2O3 — CID 171030789

IUPACmethyl 2,5-diamino-4-methoxybenzoate
SMILESCOC(=O)c1cc(N)c(OC)cc1N
InChIInChI=1S/C9H12N2O3/c1-13-8-4-6(10)5(3-7(8)11)9(12)14-2/h3-4H,10-11H2,1-2H3
InChIKeySQOFQDOOBAIYFW-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.65
Rot. Bonds2

About methyl 2,5-diamino-4-methoxybenzoate

methyl 2,5-diamino-4-methoxybenzoate (PubChem CID 171030789) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2,5-diamino-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2,5-diamino-4-methoxybenzoate
PubChem CID171030789
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2,5-diamino-4-methoxybenzoate
SMILESCOC(=O)c1cc(N)c(OC)cc1N
InChIInChI=1S/C9H12N2O3/c1-13-8-4-6(10)5(3-7(8)11)9(12)14-2/h3-4H,10-11H2,1-2H3
InChIKeySQOFQDOOBAIYFW-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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Related Compounds

methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 4-amino-2-isocyanato-5-methoxybenzoate
CID 163648384
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
methyl 2-amino-4-methyl-5-(trideuteriomethoxy)benzoate
CID 58264306
2-amino-N-hydroxy-4,5-dimethoxybenzamide
CID 11535831
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-diamino-4-methoxybenzoate?
The IUPAC name of methyl 2,5-diamino-4-methoxybenzoate (CID 171030789) is methyl 2,5-diamino-4-methoxybenzoate.
What is the SMILES notation for methyl 2,5-diamino-4-methoxybenzoate?
The canonical SMILES for methyl 2,5-diamino-4-methoxybenzoate is COC(=O)c1cc(N)c(OC)cc1N.
What is the InChIKey of methyl 2,5-diamino-4-methoxybenzoate?
The InChIKey is SQOFQDOOBAIYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-13-8-4-6(10)5(3-7(8)11)9(12)14-2/h3-4H,10-11H2,1-2H3.
What are the key properties of methyl 2,5-diamino-4-methoxybenzoate?
methyl 2,5-diamino-4-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 2,5-diamino-4-methoxybenzoate is sourced from PubChem (CID 171030789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).