methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate

C15H12ClFN4O3 — CID 67503606

IUPACmethyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c(N)c1O
InChIInChI=1S/C15H12ClFN4O3/c1-24-14(23)6-5-9-12(10(18)13(6)22)21-15(19-9)20-11-7(16)3-2-4-8(11)17/h2-5,22H,18H2,1H3,(H2,19,20,21)
InChIKeySYGPUOUXWUHRSW-UHFFFAOYSA-N
MW350.74 g/mol
LogP3.17
Rot. Bonds3

About methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate

methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate (PubChem CID 67503606) has the molecular formula C15H12ClFN4O3 and a molecular weight of 350.74 g/mol. Its IUPAC name is methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate
PubChem CID67503606
Molecular FormulaC15H12ClFN4O3
Molecular Weight350.74 g/mol
Exact Mass350.06
IUPAC Namemethyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c(N)c1O
InChIInChI=1S/C15H12ClFN4O3/c1-24-14(23)6-5-9-12(10(18)13(6)22)21-15(19-9)20-11-7(16)3-2-4-8(11)17/h2-5,22H,18H2,1H3,(H2,19,20,21)
InChIKeySYGPUOUXWUHRSW-UHFFFAOYSA-N
XLogP3.17
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate (CID 67503606) is methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c(N)c1O.
What is the InChIKey of methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate?
The InChIKey is SYGPUOUXWUHRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O3/c1-24-14(23)6-5-9-12(10(18)13(6)22)21-15(19-9)20-11-7(16)3-2-4-8(11)17/h2-5,22H,18H2,1H3,(H2,19,20,21).
What are the key properties of methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate?
methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate has a molecular weight of 350.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2-(2-chloro-6-fluoroanilino)-6-hydroxy-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 67503606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).