methyl 5-amino-2-chlorobenzoate

C8H8ClNO2 — CID 5200412

IUPACmethyl 5-amino-2-chlorobenzoate
SMILESCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
InChIKeyLBNPBOFVHYOPIB-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.71
Rot. Bonds1

About methyl 5-amino-2-chlorobenzoate

methyl 5-amino-2-chlorobenzoate (PubChem CID 5200412) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is methyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-chlorobenzoate
PubChem CID5200412
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Namemethyl 5-amino-2-chlorobenzoate
SMILESCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
InChIKeyLBNPBOFVHYOPIB-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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Related Compounds

methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-(2-chloro-5-methylanilino)benzoate
CID 107637756
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
CID 62326124
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
CID 107659951
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-chlorobenzoate?
The IUPAC name of methyl 5-amino-2-chlorobenzoate (CID 5200412) is methyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for methyl 5-amino-2-chlorobenzoate?
The canonical SMILES for methyl 5-amino-2-chlorobenzoate is COC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of methyl 5-amino-2-chlorobenzoate?
The InChIKey is LBNPBOFVHYOPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3.
What are the key properties of methyl 5-amino-2-chlorobenzoate?
methyl 5-amino-2-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 5-amino-2-chlorobenzoate is sourced from PubChem (CID 5200412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).