methyl 4-amino-3-methoxybenzoate

C9H11NO3 — CID 602411

IUPACmethyl 4-amino-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C9H11NO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,10H2,1-2H3
InChIKeyDJLFOMMCQBAMAA-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.06
Rot. Bonds2

About methyl 4-amino-3-methoxybenzoate

methyl 4-amino-3-methoxybenzoate (PubChem CID 602411) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methoxybenzoate
PubChem CID602411
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 4-amino-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C9H11NO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,10H2,1-2H3
InChIKeyDJLFOMMCQBAMAA-UHFFFAOYSA-N
XLogP1.06
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate
CID 175587267
methyl 4-amino-3-(4-methylphenoxy)benzoate
CID 79017162
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 43380196
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
CID 82796395

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methoxybenzoate?
The IUPAC name of methyl 4-amino-3-methoxybenzoate (CID 602411) is methyl 4-amino-3-methoxybenzoate.
What is the SMILES notation for methyl 4-amino-3-methoxybenzoate?
The canonical SMILES for methyl 4-amino-3-methoxybenzoate is COC(=O)c1ccc(N)c(OC)c1.
What is the InChIKey of methyl 4-amino-3-methoxybenzoate?
The InChIKey is DJLFOMMCQBAMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,10H2,1-2H3.
What are the key properties of methyl 4-amino-3-methoxybenzoate?
methyl 4-amino-3-methoxybenzoate has a molecular weight of 181.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-methoxybenzoate is sourced from PubChem (CID 602411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).