methyl 3-amino-4-chlorobenzoate

C8H8ClNO2 — CID 593055

IUPACmethyl 3-amino-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKeyLOCJPOYKBUUVKU-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.71
Rot. Bonds1

About methyl 3-amino-4-chlorobenzoate

methyl 3-amino-4-chlorobenzoate (PubChem CID 593055) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-chlorobenzoate
PubChem CID593055
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Namemethyl 3-amino-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKeyLOCJPOYKBUUVKU-UHFFFAOYSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.71
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 3-amino-4-chlorobenzoate?
The IUPAC name of methyl 3-amino-4-chlorobenzoate (CID 593055) is methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for methyl 3-amino-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of methyl 3-amino-4-chlorobenzoate?
The InChIKey is LOCJPOYKBUUVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3.
What are the key properties of methyl 3-amino-4-chlorobenzoate?
methyl 3-amino-4-chlorobenzoate has a molecular weight of 185.61 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 593055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).