methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate

C15H12ClN3O2 — CID 107197064

IUPACmethyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1-n1cnc2ccccc21
InChIInChI=1S/C15H12ClN3O2/c1-21-15(20)10-6-9(17)7-11(16)14(10)19-8-18-12-4-2-3-5-13(12)19/h2-8H,17H2,1H3
InChIKeyCXXJIZWZSOEQKI-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.05
Rot. Bonds2

About methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate

methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate (PubChem CID 107197064) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate
PubChem CID107197064
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Namemethyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1-n1cnc2ccccc21
InChIInChI=1S/C15H12ClN3O2/c1-21-15(20)10-6-9(17)7-11(16)14(10)19-8-18-12-4-2-3-5-13(12)19/h2-8H,17H2,1H3
InChIKeyCXXJIZWZSOEQKI-UHFFFAOYSA-N
XLogP3.05
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(4-iodopyrazol-1-yl)benzoate
CID 107197122
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146316
dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547762
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19154087
methyl 6-(benzimidazol-1-yl)pyridine-3-carboxylate
CID 4298771
methyl 6-amino-3-(benzotriazol-1-yl)-2-chloropyridine-4-carboxylate
CID 171466328
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
CID 107192500
CID 87571723
CID 87571723
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
CID 107194044

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate?
The IUPAC name of methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate (CID 107197064) is methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate.
What is the SMILES notation for methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate?
The canonical SMILES for methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate is COC(=O)c1cc(N)cc(Cl)c1-n1cnc2ccccc21.
What is the InChIKey of methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate?
The InChIKey is CXXJIZWZSOEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-21-15(20)10-6-9(17)7-11(16)14(10)19-8-18-12-4-2-3-5-13(12)19/h2-8H,17H2,1H3.
What are the key properties of methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate?
methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate has a molecular weight of 301.73 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(benzimidazol-1-yl)-3-chlorobenzoate is sourced from PubChem (CID 107197064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).