methyl 4-aminobenzoate

C8H9NO2 — CID 12082

IUPACmethyl 4-aminobenzoate
SMILESCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3
InChIKeyLZXXNPOYQCLXRS-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.06
Rot. Bonds1

About methyl 4-aminobenzoate

methyl 4-aminobenzoate (PubChem CID 12082) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is methyl 4-aminobenzoate.

Molecular Properties

Compound Namemethyl 4-aminobenzoate
PubChem CID12082
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namemethyl 4-aminobenzoate
SMILESCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3
InChIKeyLZXXNPOYQCLXRS-UHFFFAOYSA-N
XLogP1.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-aminobenzoate?
The IUPAC name of methyl 4-aminobenzoate (CID 12082) is methyl 4-aminobenzoate.
What is the SMILES notation for methyl 4-aminobenzoate?
The canonical SMILES for methyl 4-aminobenzoate is COC(=O)c1ccc(N)cc1.
What is the InChIKey of methyl 4-aminobenzoate?
The InChIKey is LZXXNPOYQCLXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3.
What are the key properties of methyl 4-aminobenzoate?
methyl 4-aminobenzoate has a molecular weight of 151.16 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-aminobenzoate is sourced from PubChem (CID 12082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).